N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide

C13H21NO2S — CID 81452692

IUPACN,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide
SMILESCN(C(=O)C1(C)CCCS1)C1CCC(=O)CC1
InChIInChI=1S/C13H21NO2S/c1-13(8-3-9-17-13)12(16)14(2)10-4-6-11(15)7-5-10/h10H,3-9H2,1-2H3
InChIKeyJHRIETAVWJFWQO-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.24
Rot. Bonds2

About N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide

N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide (PubChem CID 81452692) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide
PubChem CID81452692
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide
SMILESCN(C(=O)C1(C)CCCS1)C1CCC(=O)CC1
InChIInChI=1S/C13H21NO2S/c1-13(8-3-9-17-13)12(16)14(2)10-4-6-11(15)7-5-10/h10H,3-9H2,1-2H3
InChIKeyJHRIETAVWJFWQO-UHFFFAOYSA-N
XLogP2.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide?
The IUPAC name of N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide (CID 81452692) is N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide.
What is the SMILES notation for N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide?
The canonical SMILES for N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide is CN(C(=O)C1(C)CCCS1)C1CCC(=O)CC1.
What is the InChIKey of N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide?
The InChIKey is JHRIETAVWJFWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(8-3-9-17-13)12(16)14(2)10-4-6-11(15)7-5-10/h10H,3-9H2,1-2H3.
What are the key properties of N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide?
N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide has a molecular weight of 255.38 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide is sourced from PubChem (CID 81452692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).