3-(disulfanyl)propan-1-ol

C3H8OS2 — CID 54468135

IUPAC3-(disulfanyl)propan-1-ol
SMILESOCCCSS
InChIInChI=1S/C3H8OS2/c4-2-1-3-6-5/h4-5H,1-3H2
InChIKeyXGKHDBZQXWURJP-UHFFFAOYSA-N
MW124.23 g/mol
LogP0.95
Rot. Bonds3

About 3-(disulfanyl)propan-1-ol

3-(disulfanyl)propan-1-ol (PubChem CID 54468135) has the molecular formula C3H8OS2 and a molecular weight of 124.23 g/mol. Its IUPAC name is 3-(disulfanyl)propan-1-ol.

Molecular Properties

Compound Name3-(disulfanyl)propan-1-ol
PubChem CID54468135
Molecular FormulaC3H8OS2
Molecular Weight124.23 g/mol
Exact Mass124.00
IUPAC Name3-(disulfanyl)propan-1-ol
SMILESOCCCSS
InChIInChI=1S/C3H8OS2/c4-2-1-3-6-5/h4-5H,1-3H2
InChIKeyXGKHDBZQXWURJP-UHFFFAOYSA-N
XLogP0.95
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(disulfanyl)propan-1-ol?
The IUPAC name of 3-(disulfanyl)propan-1-ol (CID 54468135) is 3-(disulfanyl)propan-1-ol.
What is the SMILES notation for 3-(disulfanyl)propan-1-ol?
The canonical SMILES for 3-(disulfanyl)propan-1-ol is OCCCSS.
What is the InChIKey of 3-(disulfanyl)propan-1-ol?
The InChIKey is XGKHDBZQXWURJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8OS2/c4-2-1-3-6-5/h4-5H,1-3H2.
What are the key properties of 3-(disulfanyl)propan-1-ol?
3-(disulfanyl)propan-1-ol has a molecular weight of 124.23 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(disulfanyl)propan-1-ol is sourced from PubChem (CID 54468135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).