3-(hydroxymethylsulfanyl)propanoic acid

C4H8O3S — CID 54452480

IUPAC3-(hydroxymethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCO
InChIInChI=1S/C4H8O3S/c5-3-8-2-1-4(6)7/h5H,1-3H2,(H,6,7)
InChIKeyWVWYVDDOWKZOGY-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.14
Rot. Bonds4

About 3-(hydroxymethylsulfanyl)propanoic acid

3-(hydroxymethylsulfanyl)propanoic acid (PubChem CID 54452480) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is 3-(hydroxymethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(hydroxymethylsulfanyl)propanoic acid
PubChem CID54452480
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Name3-(hydroxymethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCO
InChIInChI=1S/C4H8O3S/c5-3-8-2-1-4(6)7/h5H,1-3H2,(H,6,7)
InChIKeyWVWYVDDOWKZOGY-UHFFFAOYSA-N
XLogP0.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
3-(2-carboxysulfanylethylsulfanyl)propanoic acid
CID 19020194
sodium 3-(2-carboxyethylsulfanyl)propanoate
CID 23662145
3-(2-oxopropylsulfanyl)propanoic acid
CID 12024482
bis(butanedioic acid);carbonic acid
CID 159577506
S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate
CID 59488197
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
CID 59411887
CID 59411887
3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid
CID 21388112
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethylsulfanyl)propanoic acid?
The IUPAC name of 3-(hydroxymethylsulfanyl)propanoic acid (CID 54452480) is 3-(hydroxymethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(hydroxymethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(hydroxymethylsulfanyl)propanoic acid is O=C(O)CCSCO.
What is the InChIKey of 3-(hydroxymethylsulfanyl)propanoic acid?
The InChIKey is WVWYVDDOWKZOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c5-3-8-2-1-4(6)7/h5H,1-3H2,(H,6,7).
What are the key properties of 3-(hydroxymethylsulfanyl)propanoic acid?
3-(hydroxymethylsulfanyl)propanoic acid has a molecular weight of 136.17 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethylsulfanyl)propanoic acid is sourced from PubChem (CID 54452480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).