(+-)-Homocysteine

C4H9NO2S — CID 778

IUPAC2-amino-4-sulfanylbutanoic acid
SMILESC(CS)C(C(=O)O)N
InChIInChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
InChIKeyFFFHZYDWPBMWHY-UHFFFAOYSA-N
MW135.19 g/mol
LogP-3.40
Rot. Bonds3

About (+-)-Homocysteine

(+-)-Homocysteine (PubChem CID 778) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is 2-amino-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(+-)-Homocysteine
PubChem CID778
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name2-amino-4-sulfanylbutanoic acid
SMILESC(CS)C(C(=O)O)N
InChIInChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
InChIKeyFFFHZYDWPBMWHY-UHFFFAOYSA-N
XLogP-3.40
TPSA64.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity86

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 5-3.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

L-(+)-Cysteine
CID 5862
(-)-Cystine
CID 67678
L-Methionine
CID 6137
Penicillamine
CID 5852
L-Homocysteine
CID 91552
L-Ethionine
CID 25674
(+-)-Methionine
CID 876
Cysteine Hydrochloride
CID 60960
D-Methionine
CID 84815
2-Azaniumyl-3-((2-Azaniumyl-2-Carboxylatoethyl)Disulfanyl)Propanoate
CID 595
L-Cystathionine
CID 439258
DL-cysteine
CID 594

Frequently Asked Questions

What is the IUPAC name of (+-)-Homocysteine?
The IUPAC name of (+-)-Homocysteine (CID 778) is 2-amino-4-sulfanylbutanoic acid.
What is the SMILES notation for (+-)-Homocysteine?
The canonical SMILES for (+-)-Homocysteine is C(CS)C(C(=O)O)N.
What is the InChIKey of (+-)-Homocysteine?
The InChIKey is FFFHZYDWPBMWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7).
What are the key properties of (+-)-Homocysteine?
(+-)-Homocysteine has a molecular weight of 135.19 g/mol, XLogP of -3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (+-)-Homocysteine is sourced from PubChem (CID 778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).