Homocysteine

C4H9NO2SCAS 454-29-5135.18 g/mol

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NH2SHOHO
Carboxylic acidPrimary amineThiol

Properties

Molecular formula
C4H9NO2S
Molar mass
135.18 g/mol
Exact mass
135.0354 Da
logP
-0.28Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
454-29-5
SMILES
NC(CCS)C(=O)O
InChIKey
FFFHZYDWPBMWHY-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Butyric acid, 2-amino-4-mercapto-, DL-
  • DL-Homocysteine
  • (±)-Homocysteine
  • NSC 206252
  • 2-Amino-4-sulfanylbutanoic acid
  • 2-Amino-4-mercaptobutyric acid
  • 2-Amino-4-mercaptobutanoic acid
  • (+-)-Homocysteine

Work with Homocysteine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

L-Homocysteine6027-13-0Defined stereoisomer

Similar compounds

Diaminopimelic acid583-93-765 % similar Homocystine462-10-264 % similar Homocystine626-72-264 % similar DL-Homocystine870-93-964 % similar Cysteine3374-22-963 % similar Cysteine52-90-463 % similar D-Cysteine921-01-763 % similar L-2,4-Diaminobutyric acid1758-80-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

S-Methylcysteine1187-84-4 Thiomorpholine 1,1-dioxide39093-93-1 1-Methylcyclopropanesulfonamide669008-26-8

Elsewhere

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