4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile

C13H9NO2S2 — CID 64639286

IUPAC4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile
SMILESN#Cc1ccc(C(=O)CS(=O)c2cccs2)cc1
InChIInChI=1S/C13H9NO2S2/c14-8-10-3-5-11(6-4-10)12(15)9-18(16)13-2-1-7-17-13/h1-7H,9H2
InChIKeyQWSPUJINNDPFTM-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.61
Rot. Bonds4

About 4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile

4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile (PubChem CID 64639286) has the molecular formula C13H9NO2S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile.

Molecular Properties

Compound Name4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile
PubChem CID64639286
Molecular FormulaC13H9NO2S2
Molecular Weight275.35 g/mol
Exact Mass275.01
IUPAC Name4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile
SMILESN#Cc1ccc(C(=O)CS(=O)c2cccs2)cc1
InChIInChI=1S/C13H9NO2S2/c14-8-10-3-5-11(6-4-10)12(15)9-18(16)13-2-1-7-17-13/h1-7H,9H2
InChIKeyQWSPUJINNDPFTM-UHFFFAOYSA-N
XLogP2.61
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile
CID 14380227
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
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4-[2-[ethyl(thiophen-2-ylmethyl)amino]acetyl]benzonitrile
CID 62035390
4-[2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]acetyl]benzonitrile
CID 79488497
4-(4-cyanobutanoyl)benzonitrile
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4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
1-(2,5-dimethylthiophen-3-yl)-2-thiophen-2-ylsulfinylethanone
CID 64640088
2-(4-cyanophenyl)-3-thiophen-2-ylprop-2-enoic acid
CID 68625793
4-(7-chloroheptanoyl)benzonitrile
CID 24726786
1-thiophen-2-yl-4-thiophen-2-ylsulfinylbutan-1-one
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4-cyano-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8853563

Frequently Asked Questions

What is the IUPAC name of 4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile?
The IUPAC name of 4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile (CID 64639286) is 4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile.
What is the SMILES notation for 4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile?
The canonical SMILES for 4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile is N#Cc1ccc(C(=O)CS(=O)c2cccs2)cc1.
What is the InChIKey of 4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile?
The InChIKey is QWSPUJINNDPFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S2/c14-8-10-3-5-11(6-4-10)12(15)9-18(16)13-2-1-7-17-13/h1-7H,9H2.
What are the key properties of 4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile?
4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile has a molecular weight of 275.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-2-ylsulfinylacetyl)benzonitrile is sourced from PubChem (CID 64639286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).