3-(thiophen-2-ylsulfonylmethyl)benzonitrile

C12H9NO2S2 — CID 2819655

IUPAC3-(thiophen-2-ylsulfonylmethyl)benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C12H9NO2S2/c13-8-10-3-1-4-11(7-10)9-17(14,15)12-5-2-6-16-12/h1-7H,9H2
InChIKeyNNFUBPQRLPRAHJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.59
Rot. Bonds3

About 3-(thiophen-2-ylsulfonylmethyl)benzonitrile

3-(thiophen-2-ylsulfonylmethyl)benzonitrile (PubChem CID 2819655) has the molecular formula C12H9NO2S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(thiophen-2-ylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(thiophen-2-ylsulfonylmethyl)benzonitrile
PubChem CID2819655
Molecular FormulaC12H9NO2S2
Molecular Weight263.34 g/mol
Exact Mass263.01
IUPAC Name3-(thiophen-2-ylsulfonylmethyl)benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C12H9NO2S2/c13-8-10-3-1-4-11(7-10)9-17(14,15)12-5-2-6-16-12/h1-7H,9H2
InChIKeyNNFUBPQRLPRAHJ-UHFFFAOYSA-N
XLogP2.59
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile
CID 64692827
3-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367834
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 60731180
3-[(2-amino-3-methylphenyl)sulfonylmethyl]benzonitrile
CID 81188599
3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid
CID 43443051
3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile
CID 63379331
3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
CID 82834024
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile
CID 64692642
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280
(3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843748

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylsulfonylmethyl)benzonitrile?
The IUPAC name of 3-(thiophen-2-ylsulfonylmethyl)benzonitrile (CID 2819655) is 3-(thiophen-2-ylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 3-(thiophen-2-ylsulfonylmethyl)benzonitrile?
The canonical SMILES for 3-(thiophen-2-ylsulfonylmethyl)benzonitrile is N#Cc1cccc(CS(=O)(=O)c2cccs2)c1.
What is the InChIKey of 3-(thiophen-2-ylsulfonylmethyl)benzonitrile?
The InChIKey is NNFUBPQRLPRAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S2/c13-8-10-3-1-4-11(7-10)9-17(14,15)12-5-2-6-16-12/h1-7H,9H2.
What are the key properties of 3-(thiophen-2-ylsulfonylmethyl)benzonitrile?
3-(thiophen-2-ylsulfonylmethyl)benzonitrile has a molecular weight of 263.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 2819655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).