2-hydroxybutanebis(thioic S-acid)

C4H6O3S2 — CID 11193418

IUPAC2-hydroxybutanebis(thioic S-acid)
SMILESO=C(S)CC(O)C(=O)S
InChIInChI=1S/C4H6O3S2/c5-2(4(7)9)1-3(6)8/h2,5H,1H2,(H,6,8)(H,7,9)
InChIKeyIPWRMTYPSSCAGQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP-0.35
Rot. Bonds3

About 2-hydroxybutanebis(thioic S-acid)

2-hydroxybutanebis(thioic S-acid) (PubChem CID 11193418) has the molecular formula C4H6O3S2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-hydroxybutanebis(thioic S-acid).

Molecular Properties

Compound Name2-hydroxybutanebis(thioic S-acid)
PubChem CID11193418
Molecular FormulaC4H6O3S2
Molecular Weight166.22 g/mol
Exact Mass165.98
IUPAC Name2-hydroxybutanebis(thioic S-acid)
SMILESO=C(S)CC(O)C(=O)S
InChIInChI=1S/C4H6O3S2/c5-2(4(7)9)1-3(6)8/h2,5H,1H2,(H,6,8)(H,7,9)
InChIKeyIPWRMTYPSSCAGQ-UHFFFAOYSA-N
XLogP-0.35
TPSA54.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanebis(thioic S-acid)?
The IUPAC name of 2-hydroxybutanebis(thioic S-acid) (CID 11193418) is 2-hydroxybutanebis(thioic S-acid).
What is the SMILES notation for 2-hydroxybutanebis(thioic S-acid)?
The canonical SMILES for 2-hydroxybutanebis(thioic S-acid) is O=C(S)CC(O)C(=O)S.
What is the InChIKey of 2-hydroxybutanebis(thioic S-acid)?
The InChIKey is IPWRMTYPSSCAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S2/c5-2(4(7)9)1-3(6)8/h2,5H,1H2,(H,6,8)(H,7,9).
What are the key properties of 2-hydroxybutanebis(thioic S-acid)?
2-hydroxybutanebis(thioic S-acid) has a molecular weight of 166.22 g/mol, XLogP of -0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanebis(thioic S-acid) is sourced from PubChem (CID 11193418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).