4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile

C13H16N2S — CID 66110583

IUPAC4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile
SMILESCc1cccc(SC2(C#N)CCNCC2)c1
InChIInChI=1S/C13H16N2S/c1-11-3-2-4-12(9-11)16-13(10-14)5-7-15-8-6-13/h2-4,9,15H,5-8H2,1H3
InChIKeyRDNBOUJDFDCYHC-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.73
Rot. Bonds2

About 4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile

4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile (PubChem CID 66110583) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile
PubChem CID66110583
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile
SMILESCc1cccc(SC2(C#N)CCNCC2)c1
InChIInChI=1S/C13H16N2S/c1-11-3-2-4-12(9-11)16-13(10-14)5-7-15-8-6-13/h2-4,9,15H,5-8H2,1H3
InChIKeyRDNBOUJDFDCYHC-UHFFFAOYSA-N
XLogP2.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-((3-Methylphenyl)thio)piperidine hydrochloride
CID 24212915
1-{4-[(4-Methylphenyl)thio]butyl}piperazine oxalate
CID 2944276
4-[(3-Methylphenyl)thio]piperidine
CID 24212916
4-[1-Fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine
CID 122496668
4-(1-Fluoro-1-piperidin-4-ylethyl)sulfonylbenzonitrile
CID 169869558
1,1-Difluoroethyl-imino-[3-(piperidin-4-ylmethyl)phenyl]-lambda4-sulfane
CID 170068494
1,2,3,6-Tetrahydro-4-(3-(methylthio)phenyl)pyridine
CID 12988965
1-[(3-Methylphenyl)sulfanylmethyl]piperidine
CID 96893863
N-methyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-amine
CID 43607536
[1-[2-[3-(Trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]methanamine
CID 61787703
[1-[2-[3-(Trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]methanamine
CID 61797790
N-methyl-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-amine
CID 62546176

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile?
The IUPAC name of 4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile (CID 66110583) is 4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile is Cc1cccc(SC2(C#N)CCNCC2)c1.
What is the InChIKey of 4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile?
The InChIKey is RDNBOUJDFDCYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-11-3-2-4-12(9-11)16-13(10-14)5-7-15-8-6-13/h2-4,9,15H,5-8H2,1H3.
What are the key properties of 4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile?
4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile has a molecular weight of 232.35 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 66110583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).