1-methylsulfanyl-4-phenylsulfanylbenzene

C13H12S2 — CID 10823499

IUPAC1-methylsulfanyl-4-phenylsulfanylbenzene
SMILESCSc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C13H12S2/c1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeySAOJDDYWGYSVTO-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.56
Rot. Bonds3

About 1-methylsulfanyl-4-phenylsulfanylbenzene

1-methylsulfanyl-4-phenylsulfanylbenzene (PubChem CID 10823499) has the molecular formula C13H12S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-methylsulfanyl-4-phenylsulfanylbenzene.

Molecular Properties

Compound Name1-methylsulfanyl-4-phenylsulfanylbenzene
PubChem CID10823499
Molecular FormulaC13H12S2
Molecular Weight232.37 g/mol
Exact Mass232.04
IUPAC Name1-methylsulfanyl-4-phenylsulfanylbenzene
SMILESCSc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C13H12S2/c1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeySAOJDDYWGYSVTO-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-phenylsulfanylbenzene?
The IUPAC name of 1-methylsulfanyl-4-phenylsulfanylbenzene (CID 10823499) is 1-methylsulfanyl-4-phenylsulfanylbenzene.
What is the SMILES notation for 1-methylsulfanyl-4-phenylsulfanylbenzene?
The canonical SMILES for 1-methylsulfanyl-4-phenylsulfanylbenzene is CSc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1-methylsulfanyl-4-phenylsulfanylbenzene?
The InChIKey is SAOJDDYWGYSVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S2/c1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 1-methylsulfanyl-4-phenylsulfanylbenzene?
1-methylsulfanyl-4-phenylsulfanylbenzene has a molecular weight of 232.37 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-phenylsulfanylbenzene is sourced from PubChem (CID 10823499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).