N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide

C14H24ClNOS — CID 81451854

IUPACN-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)N(CCCl)C2CCCCC2)CCCS1
InChIInChI=1S/C14H24ClNOS/c1-14(8-5-11-18-14)13(17)16(10-9-15)12-6-3-2-4-7-12/h12H,2-11H2,1H3
InChIKeyASMYZMRPRLPQEU-UHFFFAOYSA-N
MW289.87 g/mol
LogP3.67
Rot. Bonds4

About N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide

N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide (PubChem CID 81451854) has the molecular formula C14H24ClNOS and a molecular weight of 289.87 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide
PubChem CID81451854
Molecular FormulaC14H24ClNOS
Molecular Weight289.87 g/mol
Exact Mass289.13
IUPAC NameN-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)N(CCCl)C2CCCCC2)CCCS1
InChIInChI=1S/C14H24ClNOS/c1-14(8-5-11-18-14)13(17)16(10-9-15)12-6-3-2-4-7-12/h12H,2-11H2,1H3
InChIKeyASMYZMRPRLPQEU-UHFFFAOYSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.87
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81452289
N-(4-aminocyclohexyl)-2-methyl-N-propylthiolane-2-carboxamide
CID 81452410
N-(2-chloroethyl)-N-cyclobutyl-2-methyloxolane-2-carboxamide
CID 102872791
N-(2-chlorocyclohexyl)-N,2-dimethylthiolane-2-carboxamide
CID 102638124
N-(1-chloropropan-2-yl)-N,2-dimethylthiolane-2-carboxamide
CID 104555925
cyclobutyl-(2-methylthiolan-2-yl)methanone
CID 81452516
3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81453018
N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide
CID 81452692
2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid
CID 81451507
N-(2-chloroethyl)-N-cyclopentylcyclohexanecarboxamide
CID 55187406
N-(2-chloroethyl)-N-cyclobutylcyclohexanecarboxamide
CID 102872561
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide
CID 113273250

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide (CID 81451854) is N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide is CC1(C(=O)N(CCCl)C2CCCCC2)CCCS1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide?
The InChIKey is ASMYZMRPRLPQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNOS/c1-14(8-5-11-18-14)13(17)16(10-9-15)12-6-3-2-4-7-12/h12H,2-11H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide?
N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide has a molecular weight of 289.87 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81451854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).