4-sulfanylbutan-1-ol

C4H10OS — CID 548261

IUPAC4-sulfanylbutan-1-ol
SMILESOCCCCS
InChIInChI=1S/C4H10OS/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKeyNEJMTSWXTZREOC-UHFFFAOYSA-N
MW106.19 g/mol
LogP0.69
Rot. Bonds3

About 4-sulfanylbutan-1-ol

4-sulfanylbutan-1-ol (PubChem CID 548261) has the molecular formula C4H10OS and a molecular weight of 106.19 g/mol. Its IUPAC name is 4-sulfanylbutan-1-ol.

Molecular Properties

Compound Name4-sulfanylbutan-1-ol
PubChem CID548261
Molecular FormulaC4H10OS
Molecular Weight106.19 g/mol
Exact Mass106.05
IUPAC Name4-sulfanylbutan-1-ol
SMILESOCCCCS
InChIInChI=1S/C4H10OS/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKeyNEJMTSWXTZREOC-UHFFFAOYSA-N
XLogP0.69
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.19
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylbutan-1-ol?
The IUPAC name of 4-sulfanylbutan-1-ol (CID 548261) is 4-sulfanylbutan-1-ol.
What is the SMILES notation for 4-sulfanylbutan-1-ol?
The canonical SMILES for 4-sulfanylbutan-1-ol is OCCCCS.
What is the InChIKey of 4-sulfanylbutan-1-ol?
The InChIKey is NEJMTSWXTZREOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10OS/c5-3-1-2-4-6/h5-6H,1-4H2.
What are the key properties of 4-sulfanylbutan-1-ol?
4-sulfanylbutan-1-ol has a molecular weight of 106.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylbutan-1-ol is sourced from PubChem (CID 548261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).