1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile

C13H15NS — CID 117034910

IUPAC1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile
SMILESCc1ccc(SC2(C#N)CCC2)cc1C
InChIInChI=1S/C13H15NS/c1-10-4-5-12(8-11(10)2)15-13(9-14)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyZWGSAWJJUSDGMC-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.84
Rot. Bonds2

About 1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile

1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile (PubChem CID 117034910) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile
PubChem CID117034910
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile
SMILESCc1ccc(SC2(C#N)CCC2)cc1C
InChIInChI=1S/C13H15NS/c1-10-4-5-12(8-11(10)2)15-13(9-14)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyZWGSAWJJUSDGMC-UHFFFAOYSA-N
XLogP3.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile (CID 117034910) is 1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile is Cc1ccc(SC2(C#N)CCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile?
The InChIKey is ZWGSAWJJUSDGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-10-4-5-12(8-11(10)2)15-13(9-14)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile?
1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile has a molecular weight of 217.34 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile is sourced from PubChem (CID 117034910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).