1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile

C13H20N2S — CID 114620005

IUPAC1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(C2C=CCCC2)CC1
InChIInChI=1S/C13H20N2S/c1-16-13(11-14)7-9-15(10-8-13)12-5-3-2-4-6-12/h3,5,12H,2,4,6-10H2,1H3
InChIKeyTUXKOBLHCSGBFR-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.82
Rot. Bonds2

About 1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile

1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile (PubChem CID 114620005) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile
PubChem CID114620005
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(C2C=CCCC2)CC1
InChIInChI=1S/C13H20N2S/c1-16-13(11-14)7-9-15(10-8-13)12-5-3-2-4-6-12/h3,5,12H,2,4,6-10H2,1H3
InChIKeyTUXKOBLHCSGBFR-UHFFFAOYSA-N
XLogP2.82
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,9aS)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile
CID 15511981
4-Methylsulfanyl-1-pent-4-enylpiperidine-4-carbonitrile
CID 65988315
1-But-3-en-2-yl-4-methylsulfanylpiperidine-4-carbonitrile
CID 65990152
(1S,9aR)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile
CID 101130318
1-Cyclohex-2-en-1-yl-4-methylpiperidine-4-carbonitrile
CID 103993975
1-Hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile
CID 107007233
1-Cyclohex-2-en-1-ylpiperidine-4-carbonitrile
CID 115618831

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile?
The IUPAC name of 1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile (CID 114620005) is 1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile is CSC1(C#N)CCN(C2C=CCCC2)CC1.
What is the InChIKey of 1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile?
The InChIKey is TUXKOBLHCSGBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-16-13(11-14)7-9-15(10-8-13)12-5-3-2-4-6-12/h3,5,12H,2,4,6-10H2,1H3.
What are the key properties of 1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile?
1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile has a molecular weight of 236.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 114620005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).