N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide

C13H22ClNO3S — CID 78910744

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide
SMILESO=C(CCC1CCCCC1)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C13H22ClNO3S/c14-11-8-19(17,18)9-12(11)15-13(16)7-6-10-4-2-1-3-5-10/h10-12H,1-9H2,(H,15,16)
InChIKeyJPQOQKHTHHBOEG-UHFFFAOYSA-N
MW307.84 g/mol
LogP1.87
Rot. Bonds4

About N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide (PubChem CID 78910744) has the molecular formula C13H22ClNO3S and a molecular weight of 307.84 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide
PubChem CID78910744
Molecular FormulaC13H22ClNO3S
Molecular Weight307.84 g/mol
Exact Mass307.10
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide
SMILESO=C(CCC1CCCCC1)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C13H22ClNO3S/c14-11-8-19(17,18)9-12(11)15-13(16)7-6-10-4-2-1-3-5-10/h10-12H,1-9H2,(H,15,16)
InChIKeyJPQOQKHTHHBOEG-UHFFFAOYSA-N
XLogP1.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.84
LogP ≤ 51.87
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)-2-cyclobutylacetamide
CID 103164394
N-(2-chlorocyclopentyl)-3-cyclopentylpropanamide
CID 106444163
N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide
CID 113290261
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(thian-4-yl)acetamide
CID 83135920
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 66260988
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62370839
N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide
CID 78910750
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63250066
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
CID 78910672
3-cyclohexyl-N-[4-(methylamino)cyclohexyl]propanamide
CID 43653177
N-(2-carbamothioylcyclopentyl)-3-cyclohexylpropanamide
CID 62955195

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide (CID 78910744) is N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide is O=C(CCC1CCCCC1)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide?
The InChIKey is JPQOQKHTHHBOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO3S/c14-11-8-19(17,18)9-12(11)15-13(16)7-6-10-4-2-1-3-5-10/h10-12H,1-9H2,(H,15,16).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide has a molecular weight of 307.84 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-cyclohexylpropanamide is sourced from PubChem (CID 78910744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).