2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile

C14H11NO3S2 — CID 82178434

IUPAC2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)CC(=O)c1cccs1
InChIInChI=1S/C14H11NO3S2/c15-8-11-4-1-2-5-12(11)9-20(17,18)10-13(16)14-6-3-7-19-14/h1-7H,9-10H2
InChIKeyLBHCNNMZZZNUFL-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.42
Rot. Bonds5

About 2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile

2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile (PubChem CID 82178434) has the molecular formula C14H11NO3S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile
PubChem CID82178434
Molecular FormulaC14H11NO3S2
Molecular Weight305.38 g/mol
Exact Mass305.02
IUPAC Name2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)CC(=O)c1cccs1
InChIInChI=1S/C14H11NO3S2/c15-8-11-4-1-2-5-12(11)9-20(17,18)10-13(16)14-6-3-7-19-14/h1-7H,9-10H2
InChIKeyLBHCNNMZZZNUFL-UHFFFAOYSA-N
XLogP2.42
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
2-methylsulfonyl-1-thiophen-2-ylethanone
CID 4253076
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CID 64915535
2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 39159153
N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide
CID 82177601
2-(2-cyanoethylsulfonylmethyl)benzonitrile
CID 82181556
2-(3-aminopropylsulfonyl)-1-thiophen-2-ylethanone
CID 82180145
2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile
CID 167686431
2-[(2-cyanophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)acetamide
CID 94804302
2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 94804869
2-[(2-cyanophenyl)methylsulfonyl]-N-(2-ethoxyphenyl)acetamide
CID 1412164
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile (CID 82178434) is 2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile is N#Cc1ccccc1CS(=O)(=O)CC(=O)c1cccs1.
What is the InChIKey of 2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile?
The InChIKey is LBHCNNMZZZNUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S2/c15-8-11-4-1-2-5-12(11)9-20(17,18)10-13(16)14-6-3-7-19-14/h1-7H,9-10H2.
What are the key properties of 2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile?
2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile has a molecular weight of 305.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 82178434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).