2-hydroxy-4-sulfanylbutanoic acid;methane

C5H12O3S — CID 20975562

IUPAC2-hydroxy-4-sulfanylbutanoic acid;methane
SMILESC.O=C(O)C(O)CCS
InChIInChI=1S/C4H8O3S.CH4/c5-3(1-2-8)4(6)7;/h3,5,8H,1-2H2,(H,6,7);1H4
InChIKeyVIBZPBQQDDFSKM-UHFFFAOYSA-N
MW152.22 g/mol
LogP0.39
Rot. Bonds3

About 2-hydroxy-4-sulfanylbutanoic acid;methane

2-hydroxy-4-sulfanylbutanoic acid;methane (PubChem CID 20975562) has the molecular formula C5H12O3S and a molecular weight of 152.22 g/mol. Its IUPAC name is 2-hydroxy-4-sulfanylbutanoic acid;methane.

Molecular Properties

Compound Name2-hydroxy-4-sulfanylbutanoic acid;methane
PubChem CID20975562
Molecular FormulaC5H12O3S
Molecular Weight152.22 g/mol
Exact Mass152.05
IUPAC Name2-hydroxy-4-sulfanylbutanoic acid;methane
SMILESC.O=C(O)C(O)CCS
InChIInChI=1S/C4H8O3S.CH4/c5-3(1-2-8)4(6)7;/h3,5,8H,1-2H2,(H,6,7);1H4
InChIKeyVIBZPBQQDDFSKM-UHFFFAOYSA-N
XLogP0.39
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

copper;2-hydroxy-5-sulfanylpentanoic acid
CID 87839246
(2S)-2-amino-4-sulfanylbutanoic acid
CID 87178469
2,6,6-trihydroxyhexanoic acid
CID 141129041
2,5-dihydroxyhexanoic acid
CID 18424665
4-[(3-carboxy-3-hydroxypropyl)diselanyl]-2-hydroxybutanoic acid
CID 58641028
2-amino-4-sulfanylbutanoic acid
CID 778
(2R)-2-hydroxypentanedioic acid;hydrate
CID 141372843
nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)
CID 173448762
(2R)-2-hydroxyhexanoic acid
CID 6995511
(2S)-2-hydroxy-4-(hydroxyamino)butanoic acid
CID 141435473
sodium;hydride;(2R)-2-hydroxypentanedioic acid
CID 174887046
2,10-dihydroxydecanoic acid
CID 23158566

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-sulfanylbutanoic acid;methane?
The IUPAC name of 2-hydroxy-4-sulfanylbutanoic acid;methane (CID 20975562) is 2-hydroxy-4-sulfanylbutanoic acid;methane.
What is the SMILES notation for 2-hydroxy-4-sulfanylbutanoic acid;methane?
The canonical SMILES for 2-hydroxy-4-sulfanylbutanoic acid;methane is C.O=C(O)C(O)CCS.
What is the InChIKey of 2-hydroxy-4-sulfanylbutanoic acid;methane?
The InChIKey is VIBZPBQQDDFSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S.CH4/c5-3(1-2-8)4(6)7;/h3,5,8H,1-2H2,(H,6,7);1H4.
What are the key properties of 2-hydroxy-4-sulfanylbutanoic acid;methane?
2-hydroxy-4-sulfanylbutanoic acid;methane has a molecular weight of 152.22 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-sulfanylbutanoic acid;methane is sourced from PubChem (CID 20975562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).