N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide

C11H17NO2S — CID 40569441

IUPACN-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide
SMILESO=C(N[C@@H]1CCSC1=O)C1CCCCC1
InChIInChI=1S/C11H17NO2S/c13-10(8-4-2-1-3-5-8)12-9-6-7-15-11(9)14/h8-9H,1-7H2,(H,12,13)/t9-/m1/s1
InChIKeyJKQDJCUXWWIOCI-SECBINFHSA-N
MW227.33 g/mol
LogP1.72
Rot. Bonds2

About N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide

N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide (PubChem CID 40569441) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide
PubChem CID40569441
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC NameN-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide
SMILESO=C(N[C@@H]1CCSC1=O)C1CCCCC1
InChIInChI=1S/C11H17NO2S/c13-10(8-4-2-1-3-5-8)12-9-6-7-15-11(9)14/h8-9H,1-7H2,(H,12,13)/t9-/m1/s1
InChIKeyJKQDJCUXWWIOCI-SECBINFHSA-N
XLogP1.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-2-oxothiolan-3-yl]cyclopentanecarboxamide
CID 138638906
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
1-cyclopentyl-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
CID 17081354
(3R)-1-cyclopentyl-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide
CID 9364611
(3R)-1-cyclopentyl-5-oxo-N-[(3R)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide
CID 9364609
(3R)-5-oxo-N-[(3S)-2-oxothiolan-3-yl]-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400945
(3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide
CID 94858015
N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 52992954
2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide
CID 18877472
1-(furan-2-carbonyl)-N-(2-oxothiolan-3-yl)piperidine-4-carboxamide
CID 17081696
1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide
CID 95369155
N-(2,5-dioxopyrrolidin-3-yl)cyclohexanecarboxamide
CID 110462006

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide (CID 40569441) is N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide is O=C(N[C@@H]1CCSC1=O)C1CCCCC1.
What is the InChIKey of N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide?
The InChIKey is JKQDJCUXWWIOCI-SECBINFHSA-N. The full InChI is InChI=1S/C11H17NO2S/c13-10(8-4-2-1-3-5-8)12-9-6-7-15-11(9)14/h8-9H,1-7H2,(H,12,13)/t9-/m1/s1.
What are the key properties of N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide?
N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide has a molecular weight of 227.33 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 40569441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).