3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile

C15H20N2S — CID 79649824

IUPAC3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Sc2ccc(C)c(C)c2)C1
InChIInChI=1S/C15H20N2S/c1-11-4-5-13(8-12(11)2)18-14-6-7-15(9-14,10-16)17-3/h4-5,8,14,17H,6-7,9H2,1-3H3
InChIKeyOVDFDZVXTLNENI-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.43
Rot. Bonds3

About 3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile

3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile (PubChem CID 79649824) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
PubChem CID79649824
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Sc2ccc(C)c(C)c2)C1
InChIInChI=1S/C15H20N2S/c1-11-4-5-13(8-12(11)2)18-14-6-7-15(9-14,10-16)17-3/h4-5,8,14,17H,6-7,9H2,1-3H3
InChIKeyOVDFDZVXTLNENI-UHFFFAOYSA-N
XLogP3.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile (CID 79649824) is 3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile is CNC1(C#N)CCC(Sc2ccc(C)c(C)c2)C1.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile?
The InChIKey is OVDFDZVXTLNENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-11-4-5-13(8-12(11)2)18-14-6-7-15(9-14,10-16)17-3/h4-5,8,14,17H,6-7,9H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile?
3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile has a molecular weight of 260.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79649824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).