2-benzylbenzenethiol

C13H12S — CID 5255687

IUPAC2-benzylbenzenethiol
SMILESSc1ccccc1Cc1ccccc1
InChIInChI=1S/C13H12S/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyQTKHXEAIGWJFPO-UHFFFAOYSA-N
MW200.31 g/mol
LogP3.57
Rot. Bonds2

About 2-benzylbenzenethiol

2-benzylbenzenethiol (PubChem CID 5255687) has the molecular formula C13H12S and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-benzylbenzenethiol.

Molecular Properties

Compound Name2-benzylbenzenethiol
PubChem CID5255687
Molecular FormulaC13H12S
Molecular Weight200.31 g/mol
Exact Mass200.07
IUPAC Name2-benzylbenzenethiol
SMILESSc1ccccc1Cc1ccccc1
InChIInChI=1S/C13H12S/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyQTKHXEAIGWJFPO-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 53.57
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 2-benzylbenzenethiol?
The IUPAC name of 2-benzylbenzenethiol (CID 5255687) is 2-benzylbenzenethiol.
What is the SMILES notation for 2-benzylbenzenethiol?
The canonical SMILES for 2-benzylbenzenethiol is Sc1ccccc1Cc1ccccc1.
What is the InChIKey of 2-benzylbenzenethiol?
The InChIKey is QTKHXEAIGWJFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,14H,10H2.
What are the key properties of 2-benzylbenzenethiol?
2-benzylbenzenethiol has a molecular weight of 200.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbenzenethiol is sourced from PubChem (CID 5255687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).