N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide

C15H26ClNOS — CID 83135748

IUPACN-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)NCC1CCCCC1CCl
InChIInChI=1S/C15H26ClNOS/c16-10-13-3-1-2-4-14(13)11-17-15(18)9-12-5-7-19-8-6-12/h12-14H,1-11H2,(H,17,18)
InChIKeyJPPDQMKOJDLPAF-UHFFFAOYSA-N
MW303.90 g/mol
LogP3.68
Rot. Bonds5

About N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide

N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide (PubChem CID 83135748) has the molecular formula C15H26ClNOS and a molecular weight of 303.90 g/mol. Its IUPAC name is N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide
PubChem CID83135748
Molecular FormulaC15H26ClNOS
Molecular Weight303.90 g/mol
Exact Mass303.14
IUPAC NameN-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)NCC1CCCCC1CCl
InChIInChI=1S/C15H26ClNOS/c16-10-13-3-1-2-4-14(13)11-17-15(18)9-12-5-7-19-8-6-12/h12-14H,1-11H2,(H,17,18)
InChIKeyJPPDQMKOJDLPAF-UHFFFAOYSA-N
XLogP3.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(bromomethyl)cyclohexyl]methyl]-2-cyclopentylacetamide
CID 114317429
N-[(2-chlorocyclohexyl)methyl]-2-cycloheptylacetamide
CID 114459062
N-[[2-(chloromethyl)cyclopentyl]methyl]propanamide
CID 114306626
N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide
CID 106134576
N-[[2-(bromomethyl)cyclopentyl]methyl]-2-cyclobutylacetamide
CID 103166815
N-[(2-aminocyclohexyl)methyl]-2-cyclobutylacetamide
CID 103166988
N-[(2-bromocyclohexyl)methyl]-2-cyclopentylacetamide
CID 114312260
N-[[2-(chloromethyl)cyclohexyl]methyl]-2,2-dimethylpropanamide
CID 114306969
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-ethoxyacetamide
CID 114307036
2-(2-bicyclo[2.2.1]heptanyl)-N-[[2-(chloromethyl)cyclopentyl]methyl]acetamide
CID 113273845
N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide
CID 113273901
N-[2-(chloromethyl)cyclohexyl]-2-cyclopentylacetamide
CID 106366838

Frequently Asked Questions

What is the IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide?
The IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide (CID 83135748) is N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide is O=C(CC1CCSCC1)NCC1CCCCC1CCl.
What is the InChIKey of N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide?
The InChIKey is JPPDQMKOJDLPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNOS/c16-10-13-3-1-2-4-14(13)11-17-15(18)9-12-5-7-19-8-6-12/h12-14H,1-11H2,(H,17,18).
What are the key properties of N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide?
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide has a molecular weight of 303.90 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83135748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).