1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile

C14H24N2S — CID 107007233

IUPAC1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile
SMILESC=CCCCCCN1CCC(C#N)(SC)CC1
InChIInChI=1S/C14H24N2S/c1-3-4-5-6-7-10-16-11-8-14(13-15,17-2)9-12-16/h3H,1,4-12H2,2H3
InChIKeyUFTLDPCKWUIMNO-UHFFFAOYSA-N
MW252.43 g/mol
LogP3.45
Rot. Bonds7

About 1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile

1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile (PubChem CID 107007233) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile
PubChem CID107007233
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile
SMILESC=CCCCCCN1CCC(C#N)(SC)CC1
InChIInChI=1S/C14H24N2S/c1-3-4-5-6-7-10-16-11-8-14(13-15,17-2)9-12-16/h3H,1,4-12H2,2H3
InChIKeyUFTLDPCKWUIMNO-UHFFFAOYSA-N
XLogP3.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylsulfanyl-1-pent-4-enylpiperidine-4-carbonitrile
CID 65988315
1-But-3-enyl-4-methylsulfanylpiperidine-4-carbonitrile
CID 65988495
1-(2-Methylprop-2-enyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 65988941
1-(3-Methylbut-2-enyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 65989142
1-But-3-en-2-yl-4-methylsulfanylpiperidine-4-carbonitrile
CID 65990152
4-Methylsulfanyl-1-prop-2-enylpiperidine-4-carbonitrile
CID 65990563
1-(2-Methylidenebutyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 66045003
1-But-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile
CID 77108581
1-(3-Methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 114472629
1-Cyclohex-2-en-1-yl-4-methylsulfanylpiperidine-4-carbonitrile
CID 114620005

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile?
The IUPAC name of 1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile (CID 107007233) is 1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile is C=CCCCCCN1CCC(C#N)(SC)CC1.
What is the InChIKey of 1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile?
The InChIKey is UFTLDPCKWUIMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-3-4-5-6-7-10-16-11-8-14(13-15,17-2)9-12-16/h3H,1,4-12H2,2H3.
What are the key properties of 1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile?
1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile has a molecular weight of 252.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-4-methylsulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 107007233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).