N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide

C14H24ClNOS — CID 113273250

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide
SMILESCC1CCC(CCl)(NC(=O)C2(C)CCCS2)CC1
InChIInChI=1S/C14H24ClNOS/c1-11-4-7-14(10-15,8-5-11)16-12(17)13(2)6-3-9-18-13/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyINWBSEYMPWRELZ-UHFFFAOYSA-N
MW289.87 g/mol
LogP3.58
Rot. Bonds3

About N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide

N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide (PubChem CID 113273250) has the molecular formula C14H24ClNOS and a molecular weight of 289.87 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide
PubChem CID113273250
Molecular FormulaC14H24ClNOS
Molecular Weight289.87 g/mol
Exact Mass289.13
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide
SMILESCC1CCC(CCl)(NC(=O)C2(C)CCCS2)CC1
InChIInChI=1S/C14H24ClNOS/c1-11-4-7-14(10-15,8-5-11)16-12(17)13(2)6-3-9-18-13/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyINWBSEYMPWRELZ-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.87
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide (CID 113273250) is N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide is CC1CCC(CCl)(NC(=O)C2(C)CCCS2)CC1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide?
The InChIKey is INWBSEYMPWRELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNOS/c1-11-4-7-14(10-15,8-5-11)16-12(17)13(2)6-3-9-18-13/h11H,3-10H2,1-2H3,(H,16,17).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide has a molecular weight of 289.87 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 113273250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).