2-(4-propan-2-ylphenyl)sulfonylacetonitrile

C11H13NO2S — CID 577240

IUPAC2-(4-propan-2-ylphenyl)sulfonylacetonitrile
SMILESCC(C)c1ccc(S(=O)(=O)CC#N)cc1
InChIInChI=1S/C11H13NO2S/c1-9(2)10-3-5-11(6-4-10)15(13,14)8-7-12/h3-6,9H,8H2,1-2H3
InChIKeySIIXKRNTWBNFPO-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.11
Rot. Bonds3

About 2-(4-propan-2-ylphenyl)sulfonylacetonitrile

2-(4-propan-2-ylphenyl)sulfonylacetonitrile (PubChem CID 577240) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)sulfonylacetonitrile
PubChem CID577240
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-(4-propan-2-ylphenyl)sulfonylacetonitrile
SMILESCC(C)c1ccc(S(=O)(=O)CC#N)cc1
InChIInChI=1S/C11H13NO2S/c1-9(2)10-3-5-11(6-4-10)15(13,14)8-7-12/h3-6,9H,8H2,1-2H3
InChIKeySIIXKRNTWBNFPO-UHFFFAOYSA-N
XLogP2.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tosylmethyl isocyanide
CID 161915
(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Bay 11-7085
CID 5353432
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
p-Tolyl methyl sulfone
CID 18521
Tosylacetonitrile
CID 79776
4-(Methylsulfonyl)benzonitrile
CID 519981
3-((4-Methylphenyl)sulfonyl)-2-propenenitrile
CID 2301
Tocris-1743
CID 6603741

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(4-propan-2-ylphenyl)sulfonylacetonitrile (CID 577240) is 2-(4-propan-2-ylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(4-propan-2-ylphenyl)sulfonylacetonitrile is CC(C)c1ccc(S(=O)(=O)CC#N)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)sulfonylacetonitrile?
The InChIKey is SIIXKRNTWBNFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-9(2)10-3-5-11(6-4-10)15(13,14)8-7-12/h3-6,9H,8H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylphenyl)sulfonylacetonitrile?
2-(4-propan-2-ylphenyl)sulfonylacetonitrile has a molecular weight of 223.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 577240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).