1-methylsulfanyl-4-phenylbenzene

C13H12S — CID 11019897

IUPAC1-methylsulfanyl-4-phenylbenzene
SMILESCSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12S/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyLXINKRZIJMGCDO-UHFFFAOYSA-N
MW200.31 g/mol
LogP4.08
Rot. Bonds2

About 1-methylsulfanyl-4-phenylbenzene

1-methylsulfanyl-4-phenylbenzene (PubChem CID 11019897) has the molecular formula C13H12S and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-methylsulfanyl-4-phenylbenzene.

Molecular Properties

Compound Name1-methylsulfanyl-4-phenylbenzene
PubChem CID11019897
Molecular FormulaC13H12S
Molecular Weight200.31 g/mol
Exact Mass200.07
IUPAC Name1-methylsulfanyl-4-phenylbenzene
SMILESCSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12S/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyLXINKRZIJMGCDO-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-phenylbenzene?
The IUPAC name of 1-methylsulfanyl-4-phenylbenzene (CID 11019897) is 1-methylsulfanyl-4-phenylbenzene.
What is the SMILES notation for 1-methylsulfanyl-4-phenylbenzene?
The canonical SMILES for 1-methylsulfanyl-4-phenylbenzene is CSc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-methylsulfanyl-4-phenylbenzene?
The InChIKey is LXINKRZIJMGCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of 1-methylsulfanyl-4-phenylbenzene?
1-methylsulfanyl-4-phenylbenzene has a molecular weight of 200.31 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-phenylbenzene is sourced from PubChem (CID 11019897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).