2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile

C13H17NO3S — CID 116853692

IUPAC2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile
SMILESCOc1cc(C)c(S(=O)(=O)CC#N)cc1C(C)C
InChIInChI=1S/C13H17NO3S/c1-9(2)11-8-13(18(15,16)6-5-14)10(3)7-12(11)17-4/h7-9H,6H2,1-4H3
InChIKeyPQGUZVLHKCDSSF-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.42
Rot. Bonds4

About 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile (PubChem CID 116853692) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile
PubChem CID116853692
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile
SMILESCOc1cc(C)c(S(=O)(=O)CC#N)cc1C(C)C
InChIInChI=1S/C13H17NO3S/c1-9(2)11-8-13(18(15,16)6-5-14)10(3)7-12(11)17-4/h7-9H,6H2,1-4H3
InChIKeyPQGUZVLHKCDSSF-UHFFFAOYSA-N
XLogP2.42
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
CID 28753057
4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
CID 82478576
2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 50876030
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile
CID 116853795
3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile
CID 28753127
N-(4-ethylphenyl)-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100535370
N-[(2R)-2-(ethylamino)propyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 120713955
4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile
CID 94977910
N-(cyanomethyl)-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)acetamide
CID 96665573
4-methoxy-2-methyl-5-propan-2-yl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 99839747
N-(2-amino-2-ethylbutyl)-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120711916
3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile
CID 82020926

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile (CID 116853692) is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile is COc1cc(C)c(S(=O)(=O)CC#N)cc1C(C)C.
What is the InChIKey of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile?
The InChIKey is PQGUZVLHKCDSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(2)11-8-13(18(15,16)6-5-14)10(3)7-12(11)17-4/h7-9H,6H2,1-4H3.
What are the key properties of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile?
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile has a molecular weight of 267.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 116853692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).