1-methylsulfinyl-4-phenylsulfanylbenzene

C13H12OS2 — CID 826752

IUPAC1-methylsulfinyl-4-phenylsulfanylbenzene
SMILESCS(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C13H12OS2/c1-16(14)13-9-7-12(8-10-13)15-11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyJPWMOMLZYHIDLP-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.58
Rot. Bonds3

About 1-methylsulfinyl-4-phenylsulfanylbenzene

1-methylsulfinyl-4-phenylsulfanylbenzene (PubChem CID 826752) has the molecular formula C13H12OS2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-methylsulfinyl-4-phenylsulfanylbenzene.

Molecular Properties

Compound Name1-methylsulfinyl-4-phenylsulfanylbenzene
PubChem CID826752
Molecular FormulaC13H12OS2
Molecular Weight248.37 g/mol
Exact Mass248.03
IUPAC Name1-methylsulfinyl-4-phenylsulfanylbenzene
SMILESCS(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C13H12OS2/c1-16(14)13-9-7-12(8-10-13)15-11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyJPWMOMLZYHIDLP-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinyl-4-phenylsulfanylbenzene?
The IUPAC name of 1-methylsulfinyl-4-phenylsulfanylbenzene (CID 826752) is 1-methylsulfinyl-4-phenylsulfanylbenzene.
What is the SMILES notation for 1-methylsulfinyl-4-phenylsulfanylbenzene?
The canonical SMILES for 1-methylsulfinyl-4-phenylsulfanylbenzene is CS(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1-methylsulfinyl-4-phenylsulfanylbenzene?
The InChIKey is JPWMOMLZYHIDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS2/c1-16(14)13-9-7-12(8-10-13)15-11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of 1-methylsulfinyl-4-phenylsulfanylbenzene?
1-methylsulfinyl-4-phenylsulfanylbenzene has a molecular weight of 248.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinyl-4-phenylsulfanylbenzene is sourced from PubChem (CID 826752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).