4-phenyl-1-sulfanylbutan-2-ol

C10H14OS — CID 20556061

IUPAC4-phenyl-1-sulfanylbutan-2-ol
SMILESOC(CS)CCc1ccccc1
InChIInChI=1S/C10H14OS/c11-10(8-12)7-6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKeyRNELIGKMJGBGPX-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.91
Rot. Bonds4

About 4-phenyl-1-sulfanylbutan-2-ol

4-phenyl-1-sulfanylbutan-2-ol (PubChem CID 20556061) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 4-phenyl-1-sulfanylbutan-2-ol.

Molecular Properties

Compound Name4-phenyl-1-sulfanylbutan-2-ol
PubChem CID20556061
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name4-phenyl-1-sulfanylbutan-2-ol
SMILESOC(CS)CCc1ccccc1
InChIInChI=1S/C10H14OS/c11-10(8-12)7-6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKeyRNELIGKMJGBGPX-UHFFFAOYSA-N
XLogP1.91
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-sulfanylbutan-2-ol?
The IUPAC name of 4-phenyl-1-sulfanylbutan-2-ol (CID 20556061) is 4-phenyl-1-sulfanylbutan-2-ol.
What is the SMILES notation for 4-phenyl-1-sulfanylbutan-2-ol?
The canonical SMILES for 4-phenyl-1-sulfanylbutan-2-ol is OC(CS)CCc1ccccc1.
What is the InChIKey of 4-phenyl-1-sulfanylbutan-2-ol?
The InChIKey is RNELIGKMJGBGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c11-10(8-12)7-6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2.
What are the key properties of 4-phenyl-1-sulfanylbutan-2-ol?
4-phenyl-1-sulfanylbutan-2-ol has a molecular weight of 182.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-sulfanylbutan-2-ol is sourced from PubChem (CID 20556061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).