4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile

C13H11NO2S2 — CID 624075

IUPAC4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile
SMILESCc1ccc(-c2csc(S(C)(=O)=O)c2C#N)cc1
InChIInChI=1S/C13H11NO2S2/c1-9-3-5-10(6-4-9)12-8-17-13(11(12)7-14)18(2,15)16/h3-6,8H,1-2H3
InChIKeyDKXGBNVAMDWMRK-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.00
Rot. Bonds2

About 4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile

4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile (PubChem CID 624075) has the molecular formula C13H11NO2S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile
PubChem CID624075
Molecular FormulaC13H11NO2S2
Molecular Weight277.37 g/mol
Exact Mass277.02
IUPAC Name4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile
SMILESCc1ccc(-c2csc(S(C)(=O)=O)c2C#N)cc1
InChIInChI=1S/C13H11NO2S2/c1-9-3-5-10(6-4-9)12-8-17-13(11(12)7-14)18(2,15)16/h3-6,8H,1-2H3
InChIKeyDKXGBNVAMDWMRK-UHFFFAOYSA-N
XLogP3.00
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile (CID 624075) is 4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile is Cc1ccc(-c2csc(S(C)(=O)=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile?
The InChIKey is DKXGBNVAMDWMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S2/c1-9-3-5-10(6-4-9)12-8-17-13(11(12)7-14)18(2,15)16/h3-6,8H,1-2H3.
What are the key properties of 4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile?
4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-methylsulfonylthiophene-3-carbonitrile is sourced from PubChem (CID 624075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).