Standard Compound Records

Database Entry: cq_01079

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Cysteamine;2-Aminoethanethiol;beta-Aminoethanethiol;beta-Mercaptoethylamine;Mercaptamine;Thioethanolamine
Synonyms:Cysteamine;2-Aminoethanethiol;beta-Aminoethanethiol;beta-Mercaptoethylamine;Mercaptamine;Thioethanolamine;(2-Mercaptoethyl)amine;1-Amino-2-mercaptoethylamine;139720-70-0;156-57-0;16904-32-8;2-Amino-1-ethanethiol;2-Aminoethyl mercaptan;2-Mercaptoethanamine;27761-19-9;3037-04-5;42954-15-4;60-23-1;93965-19-6;Becaptan;CCRIS 3083;CYSTEAMINE;Cisteamina [Italian];Cystagon;Cysteamin;Cysteamine [USAN:BAN];Cysteinamine;DRG-0003;Decarboxycysteine;EINECS 200-463-0;Ethanethiol, 2-amino-;L 1573;L-1573;Lambraten;Lambratene;MEA;MEA (mercaptan);Mercamine;Mercaptamina [INN-Spanish];Mercaptaminum [INN-Latin];Mercaptoethylamine;Riacon;WR 347;beta-Aminoethylthiol;2-aminoethanethiol;Aminoethyl mercaptan;Cisteamina;Cysteamide;Ethanethiolamine;Mecramine;Mercamin;Mercaptamin;Merkamin;b-Aminoethanethiol;b-Aminoethylthiol;b-MEA;b-Mercaptoethylamine
Molecular Weight:77.14868
Formula:C2H7NS
CAS:139720-70-0;156-57-0;16904-32-8;27761-19-9;3037-04-5;42954-15-4;60-23-1;93965-19-6
Isomeric SMILES:C(CS)N
Canonical SMILES:C(CS)N
InChI:InChI=1/C2H7NS/c3-1-2-4/h4H,1-3H2
Experimental Water Solubility:
Predicted Water Solubility:486 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 24 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.01 [Predicted by ALOGPS]; 0.1 [Predicted by PubChem via XLOGP]; -0.20 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01678
PubChem SID:148937
PubChem CID:6058
ChemIDplus:000060231
CHEBI:17141
HMDB:|HMDB02991|
PDB Component ID:|DHL|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00379 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1S8510,144N_AN_AN_AN_A
2C21078,11,4,52229.4N_AN_AN_A
3C211810,9,6,71139.9N_AN_AN_A
4N9611,2,333N_AN_AN_AN_A
5H4310N_AN_A2.82N_AN_AN_A
6H5310N_AN_A2.82N_AN_AN_A
7H6411N_AN_A2.95N_AN_AN_A
8H7411N_AN_A2.95N_AN_AN_A
9H118N_AN_A1.5N_AN_AN_A
10H229N_AN_A2.0N_AN_AN_A
11H329N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB02991||

C12N14 Mass data:77.0299199199
C13N14 Mass data:79.0366295955
C12N15 Mass data:78.0269548131
C13N15 Mass data:80.0336644887

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa
Location:Fridge C UW Box 2 F7
Isomer:
Salt:
Data Source:kegg;pdb;hmdb
Similar Structure:
Comments: drug