4-(3-methylsulfinylthiophen-2-yl)benzonitrile

C12H9NOS2 — CID 138980033

IUPAC4-(3-methylsulfinylthiophen-2-yl)benzonitrile
SMILESCS(=O)c1ccsc1-c1ccc(C#N)cc1
InChIInChI=1S/C12H9NOS2/c1-16(14)11-6-7-15-12(11)10-4-2-9(8-13)3-5-10/h2-7H,1H3
InChIKeyJRCLNEJDSILQBO-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.02
Rot. Bonds2

About 4-(3-methylsulfinylthiophen-2-yl)benzonitrile

4-(3-methylsulfinylthiophen-2-yl)benzonitrile (PubChem CID 138980033) has the molecular formula C12H9NOS2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-(3-methylsulfinylthiophen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-methylsulfinylthiophen-2-yl)benzonitrile
PubChem CID138980033
Molecular FormulaC12H9NOS2
Molecular Weight247.34 g/mol
Exact Mass247.01
IUPAC Name4-(3-methylsulfinylthiophen-2-yl)benzonitrile
SMILESCS(=O)c1ccsc1-c1ccc(C#N)cc1
InChIInChI=1S/C12H9NOS2/c1-16(14)11-6-7-15-12(11)10-4-2-9(8-13)3-5-10/h2-7H,1H3
InChIKeyJRCLNEJDSILQBO-UHFFFAOYSA-N
XLogP3.02
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfinylthiophen-2-yl)benzonitrile?
The IUPAC name of 4-(3-methylsulfinylthiophen-2-yl)benzonitrile (CID 138980033) is 4-(3-methylsulfinylthiophen-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-methylsulfinylthiophen-2-yl)benzonitrile?
The canonical SMILES for 4-(3-methylsulfinylthiophen-2-yl)benzonitrile is CS(=O)c1ccsc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(3-methylsulfinylthiophen-2-yl)benzonitrile?
The InChIKey is JRCLNEJDSILQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NOS2/c1-16(14)11-6-7-15-12(11)10-4-2-9(8-13)3-5-10/h2-7H,1H3.
What are the key properties of 4-(3-methylsulfinylthiophen-2-yl)benzonitrile?
4-(3-methylsulfinylthiophen-2-yl)benzonitrile has a molecular weight of 247.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfinylthiophen-2-yl)benzonitrile is sourced from PubChem (CID 138980033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).