N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide

C13H22ClNOS — CID 103969362

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide
SMILESO=C(NCC1(CCl)CCCCC1)C1CCSC1
InChIInChI=1S/C13H22ClNOS/c14-9-13(5-2-1-3-6-13)10-15-12(16)11-4-7-17-8-11/h11H,1-10H2,(H,15,16)
InChIKeyZXZLBFJGWIGCGU-UHFFFAOYSA-N
MW275.84 g/mol
LogP3.05
Rot. Bonds4

About N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide

N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide (PubChem CID 103969362) has the molecular formula C13H22ClNOS and a molecular weight of 275.84 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide
PubChem CID103969362
Molecular FormulaC13H22ClNOS
Molecular Weight275.84 g/mol
Exact Mass275.11
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide
SMILESO=C(NCC1(CCl)CCCCC1)C1CCSC1
InChIInChI=1S/C13H22ClNOS/c14-9-13(5-2-1-3-6-13)10-15-12(16)11-4-7-17-8-11/h11H,1-10H2,(H,15,16)
InChIKeyZXZLBFJGWIGCGU-UHFFFAOYSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.84
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(hydroxymethyl)cyclopentyl]methyl]thiolane-3-carboxamide
CID 115362677
N-[[1-(chloromethyl)cyclohexyl]methyl]cyclopropanecarboxamide
CID 103969527
1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid
CID 115432922
N-[[1-(chloromethyl)cyclohexyl]methyl]oxolane-3-carboxamide
CID 103969555
N-[[1-(chloromethyl)cyclopentyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 115363944
N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide
CID 106131848
4-butyl-N-[[1-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 115364050
N-[(2-hydroxycyclohexyl)methyl]thiolane-3-carboxamide
CID 64911749
N-[[1-(chloromethyl)cyclopropyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 115456020
N-[[1-(chloromethyl)cyclopentyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107184226
N-[[1-(chloromethyl)cyclohexyl]methyl]-5-methyloxolane-2-carboxamide
CID 103969599
N-[4-(chloromethyl)oxan-4-yl]thiolane-3-carboxamide
CID 106300810

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide (CID 103969362) is N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide is O=C(NCC1(CCl)CCCCC1)C1CCSC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide?
The InChIKey is ZXZLBFJGWIGCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNOS/c14-9-13(5-2-1-3-6-13)10-15-12(16)11-4-7-17-8-11/h11H,1-10H2,(H,15,16).
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide?
N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide has a molecular weight of 275.84 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]thiolane-3-carboxamide is sourced from PubChem (CID 103969362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).