N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide

C12H20ClNO3S — CID 113272694

IUPACN-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCC1CCCCC1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20ClNO3S/c13-11-4-2-1-3-9(11)7-14-12(15)10-5-6-18(16,17)8-10/h9-11H,1-8H2,(H,14,15)
InChIKeyVHYIMJLZGXMAQR-UHFFFAOYSA-N
MW293.82 g/mol
LogP1.33
Rot. Bonds3

About N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide

N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 113272694) has the molecular formula C12H20ClNO3S and a molecular weight of 293.82 g/mol. Its IUPAC name is N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID113272694
Molecular FormulaC12H20ClNO3S
Molecular Weight293.82 g/mol
Exact Mass293.09
IUPAC NameN-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCC1CCCCC1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20ClNO3S/c13-11-4-2-1-3-9(11)7-14-12(15)10-5-6-18(16,17)8-10/h9-11H,1-8H2,(H,14,15)
InChIKeyVHYIMJLZGXMAQR-UHFFFAOYSA-N
XLogP1.33
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1,1-dioxothiolan-3-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 81932105
(3S)-N-(cyclohexylmethyl)-1,1-dioxothiolane-3-carboxamide
CID 25675377
(3R)-N-(cyclohexylmethyl)-1,1-dioxothiolane-3-carboxamide
CID 25675378
N-(cyclohexylmethyl)-1,1-dioxothiolane-3-carboxamide
CID 42889177
N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)cyclohexanecarboxamide
CID 45808548
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pentanamide
CID 61058012
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]butanamide
CID 63308469
[3-(2-Chloroethyl)piperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 64904182
4-butyl-N-(4-chloro-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide
CID 78910673
N-(4-chloro-1,1-dioxothiolan-3-yl)cyclohexanecarboxamide
CID 78910687
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-cyclohexylacetamide
CID 78910731
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-cyclopentylacetamide
CID 78910733

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide (CID 113272694) is N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide is O=C(NCC1CCCCC1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is VHYIMJLZGXMAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3S/c13-11-4-2-1-3-9(11)7-14-12(15)10-5-6-18(16,17)8-10/h9-11H,1-8H2,(H,14,15).
What are the key properties of N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide?
N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 293.82 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 113272694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).