2-[(1,1-dioxothian-3-yl)methyl]benzonitrile

C13H15NO2S — CID 70743197

IUPAC2-[(1,1-dioxothian-3-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H15NO2S/c14-9-13-6-2-1-5-12(13)8-11-4-3-7-17(15,16)10-11/h1-2,5-6,11H,3-4,7-8,10H2
InChIKeyWUCWQHPMECAYFR-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.93
Rot. Bonds2

About 2-[(1,1-dioxothian-3-yl)methyl]benzonitrile

2-[(1,1-dioxothian-3-yl)methyl]benzonitrile (PubChem CID 70743197) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxothian-3-yl)methyl]benzonitrile
PubChem CID70743197
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name2-[(1,1-dioxothian-3-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H15NO2S/c14-9-13-6-2-1-5-12(13)8-11-4-3-7-17(15,16)10-11/h1-2,5-6,11H,3-4,7-8,10H2
InChIKeyWUCWQHPMECAYFR-UHFFFAOYSA-N
XLogP1.93
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-1,1-dioxo-3-phenyl-1,2,3,4-tetrahydro-1lambda~6~-thiine-2,6-dicarbonitrile
CID 2806103
4-(5-Tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile
CID 10383578
1-(2-Cyanophenyl)methanesulfonamide
CID 7131561
4-(Benzenesulfonyl)-2-phenylbutanenitrile
CID 3038776
(2-Cyanophenyl)methanesulfonyl chloride
CID 14275690
2-(2-Cyanophenyl)ethane-1-sulfonyl chloride
CID 21694350
2-(Phenylsulfonylmethyl)benzonitrile
CID 44630459
5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
CID 2806128
3,3'-(1,1,3,3-Tetraoxido-5-phenyl-1,3-dithiane-2,2-diyl)dipropanenitrile
CID 2256027
4-Phenylthiane S,S-dioxide
CID 576434
Phenyl phenylsulphonylacetonitrile
CID 10400226
3,4-Dihydro-1H-2-benzothiopyran 2,2-dioxide
CID 15939462

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-3-yl)methyl]benzonitrile?
The IUPAC name of 2-[(1,1-dioxothian-3-yl)methyl]benzonitrile (CID 70743197) is 2-[(1,1-dioxothian-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(1,1-dioxothian-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(1,1-dioxothian-3-yl)methyl]benzonitrile is N#Cc1ccccc1CC1CCCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothian-3-yl)methyl]benzonitrile?
The InChIKey is WUCWQHPMECAYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c14-9-13-6-2-1-5-12(13)8-11-4-3-7-17(15,16)10-11/h1-2,5-6,11H,3-4,7-8,10H2.
What are the key properties of 2-[(1,1-dioxothian-3-yl)methyl]benzonitrile?
2-[(1,1-dioxothian-3-yl)methyl]benzonitrile has a molecular weight of 249.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-3-yl)methyl]benzonitrile is sourced from PubChem (CID 70743197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).