1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile

C15H19NO2S — CID 64997883

IUPAC1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)C2(C#N)CC(C)(C)C2)c(C)c1
InChIInChI=1S/C15H19NO2S/c1-11-5-6-13(12(2)7-11)19(17,18)15(10-16)8-14(3,4)9-15/h5-7H,8-9H2,1-4H3
InChIKeyVQSQYDFJXOYEKV-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.16
Rot. Bonds2

About 1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile

1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile (PubChem CID 64997883) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
PubChem CID64997883
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)C2(C#N)CC(C)(C)C2)c(C)c1
InChIInChI=1S/C15H19NO2S/c1-11-5-6-13(12(2)7-11)19(17,18)15(10-16)8-14(3,4)9-15/h5-7H,8-9H2,1-4H3
InChIKeyVQSQYDFJXOYEKV-UHFFFAOYSA-N
XLogP3.16
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile
CID 65013983
1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile
CID 43519420
1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile
CID 117032338
1-(3,4-difluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
CID 64998040
3-(2,4-dimethylphenyl)sulfonylpropanenitrile
CID 28753115
2-(2,4-dimethylphenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine
CID 64640842
1-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
CID 43419784
1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid
CID 66431972
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705351
3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile
CID 117037571
1-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842259
1-(2,3,5,6-tetramethylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 116855109

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile (CID 64997883) is 1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile is Cc1ccc(S(=O)(=O)C2(C#N)CC(C)(C)C2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile?
The InChIKey is VQSQYDFJXOYEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-11-5-6-13(12(2)7-11)19(17,18)15(10-16)8-14(3,4)9-15/h5-7H,8-9H2,1-4H3.
What are the key properties of 1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile?
1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile has a molecular weight of 277.39 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64997883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).