4-phenylbenzenethiol

C12H10S — CID 2760414

IUPAC4-phenylbenzenethiol
SMILESSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
InChIKeyKRVHFFQFZQSNLB-UHFFFAOYSA-N
MW186.28 g/mol
LogP3.64
Rot. Bonds1

About 4-phenylbenzenethiol

4-phenylbenzenethiol (PubChem CID 2760414) has the molecular formula C12H10S and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-phenylbenzenethiol.

Molecular Properties

Compound Name4-phenylbenzenethiol
PubChem CID2760414
Molecular FormulaC12H10S
Molecular Weight186.28 g/mol
Exact Mass186.05
IUPAC Name4-phenylbenzenethiol
SMILESSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
InChIKeyKRVHFFQFZQSNLB-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-phenylbenzenethiol?
The IUPAC name of 4-phenylbenzenethiol (CID 2760414) is 4-phenylbenzenethiol.
What is the SMILES notation for 4-phenylbenzenethiol?
The canonical SMILES for 4-phenylbenzenethiol is Sc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenylbenzenethiol?
The InChIKey is KRVHFFQFZQSNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H.
What are the key properties of 4-phenylbenzenethiol?
4-phenylbenzenethiol has a molecular weight of 186.28 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbenzenethiol is sourced from PubChem (CID 2760414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).