N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide

C13H22ClNOS — CID 102638124

IUPACN-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide
SMILESCN(C(=O)C1(C)CCCS1)C1CCCCC1Cl
InChIInChI=1S/C13H22ClNOS/c1-13(8-5-9-17-13)12(16)15(2)11-7-4-3-6-10(11)14/h10-11H,3-9H2,1-2H3
InChIKeyBOMZMXITCHNVES-UHFFFAOYSA-N
MW275.84 g/mol
LogP3.28
Rot. Bonds2

About N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide

N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide (PubChem CID 102638124) has the molecular formula C13H22ClNOS and a molecular weight of 275.84 g/mol. Its IUPAC name is N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide
PubChem CID102638124
Molecular FormulaC13H22ClNOS
Molecular Weight275.84 g/mol
Exact Mass275.11
IUPAC NameN-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide
SMILESCN(C(=O)C1(C)CCCS1)C1CCCCC1Cl
InChIInChI=1S/C13H22ClNOS/c1-13(8-5-9-17-13)12(16)15(2)11-7-4-3-6-10(11)14/h10-11H,3-9H2,1-2H3
InChIKeyBOMZMXITCHNVES-UHFFFAOYSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.84
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide?
The IUPAC name of N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide (CID 102638124) is N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide.
What is the SMILES notation for N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide?
The canonical SMILES for N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide is CN(C(=O)C1(C)CCCS1)C1CCCCC1Cl.
What is the InChIKey of N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide?
The InChIKey is BOMZMXITCHNVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNOS/c1-13(8-5-9-17-13)12(16)15(2)11-7-4-3-6-10(11)14/h10-11H,3-9H2,1-2H3.
What are the key properties of N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide?
N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide has a molecular weight of 275.84 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide is sourced from PubChem (CID 102638124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).