1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile

C13H22N2OS — CID 84584450

IUPAC1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile
SMILESCCCCSCCC(=O)N1CCC(C#N)CC1
InChIInChI=1S/C13H22N2OS/c1-2-3-9-17-10-6-13(16)15-7-4-12(11-14)5-8-15/h12H,2-10H2,1H3
InChIKeyCNSGEFHTTBLCPQ-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.67
Rot. Bonds6

About 1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile

1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile (PubChem CID 84584450) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile
PubChem CID84584450
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile
SMILESCCCCSCCC(=O)N1CCC(C#N)CC1
InChIInChI=1S/C13H22N2OS/c1-2-3-9-17-10-6-13(16)15-7-4-12(11-14)5-8-15/h12H,2-10H2,1H3
InChIKeyCNSGEFHTTBLCPQ-UHFFFAOYSA-N
XLogP2.67
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexanoylpiperidine-4-carbonitrile
CID 49062755
1-decanoylpiperidine-4-carbonitrile
CID 49062541
1-butanoylpiperidine-4-carbonitrile
CID 39237347
1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one
CID 119413529
1-(4-but-1-ynylpiperidin-1-yl)pentan-1-one
CID 171554477
1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid
CID 43092584
1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118192
1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride
CID 119596848
butyl 4-(4-cyanopiperidin-1-yl)piperidine-1-carboxylate
CID 69057256
3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one
CID 165003526
1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
CID 62897348
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333

Frequently Asked Questions

What is the IUPAC name of 1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile (CID 84584450) is 1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile is CCCCSCCC(=O)N1CCC(C#N)CC1.
What is the InChIKey of 1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile?
The InChIKey is CNSGEFHTTBLCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-2-3-9-17-10-6-13(16)15-7-4-12(11-14)5-8-15/h12H,2-10H2,1H3.
What are the key properties of 1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile?
1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile has a molecular weight of 254.40 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile is sourced from PubChem (CID 84584450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).