1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile

C8H13ClN2O2S — CID 164650538

IUPAC1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(S(=O)(=O)CCCl)CC1
InChIInChI=1S/C8H13ClN2O2S/c9-3-6-14(12,13)11-4-1-8(7-10)2-5-11/h8H,1-6H2
InChIKeySDFDEVLJKBRUFU-UHFFFAOYSA-N
MW236.72 g/mol
LogP0.79
Rot. Bonds3

About 1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile

1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile (PubChem CID 164650538) has the molecular formula C8H13ClN2O2S and a molecular weight of 236.72 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile
PubChem CID164650538
Molecular FormulaC8H13ClN2O2S
Molecular Weight236.72 g/mol
Exact Mass236.04
IUPAC Name1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(S(=O)(=O)CCCl)CC1
InChIInChI=1S/C8H13ClN2O2S/c9-3-6-14(12,13)11-4-1-8(7-10)2-5-11/h8H,1-6H2
InChIKeySDFDEVLJKBRUFU-UHFFFAOYSA-N
XLogP0.79
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Isobutylsulfonyl)piperidine-4-carbonitrile
CID 62733881
1-(3-Chloropropylsulfonyl)-4-methylpiperidine
CID 28704619
1-(Ethylsulfonyl)piperidine-4-carbonitrile
CID 39240504
1-(Propane-1-sulfonyl)piperidine-4-carbonitrile
CID 39243654
1-(Cyclopropylsulfonyl)piperidine-4-carbonitrile
CID 44249484
1-(3-Chloropropylsulfonyl)piperidine-4-carbonitrile
CID 59235703
1-Butan-2-ylsulfonylpiperidine-4-carbonitrile
CID 71085579
Acetonitrile;1-(3-chloropropylsulfonyl)piperidine-4-carbonitrile;phosphoryl trichloride
CID 159224183
4-(4-Methylpiperidin-1-yl)sulfonylbutanenitrile
CID 28704786
5-(4-Methylpiperidin-1-yl)sulfonylpentanenitrile
CID 28704815
1-(Butane-1-sulfonyl)piperidine-4-carbonitrile
CID 39247834
1-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 54877203

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile (CID 164650538) is 1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile is N#CC1CCN(S(=O)(=O)CCCl)CC1.
What is the InChIKey of 1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile?
The InChIKey is SDFDEVLJKBRUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2S/c9-3-6-14(12,13)11-4-1-8(7-10)2-5-11/h8H,1-6H2.
What are the key properties of 1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile?
1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile has a molecular weight of 236.72 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)piperidine-4-carbonitrile is sourced from PubChem (CID 164650538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).