2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane

C14H27NS — CID 135219261

IUPAC2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane
SMILESCCC1CCSC(CC2CCCC2)NC1C
InChIInChI=1S/C14H27NS/c1-3-13-8-9-16-14(15-11(13)2)10-12-6-4-5-7-12/h11-15H,3-10H2,1-2H3
InChIKeyRCHMVDVHVAPINI-UHFFFAOYSA-N
MW241.44 g/mol
LogP4.03
Rot. Bonds3

About 2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane

2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane (PubChem CID 135219261) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane
PubChem CID135219261
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane
SMILESCCC1CCSC(CC2CCCC2)NC1C
InChIInChI=1S/C14H27NS/c1-3-13-8-9-16-14(15-11(13)2)10-12-6-4-5-7-12/h11-15H,3-10H2,1-2H3
InChIKeyRCHMVDVHVAPINI-UHFFFAOYSA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane?
The IUPAC name of 2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane (CID 135219261) is 2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane.
What is the SMILES notation for 2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane?
The canonical SMILES for 2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane is CCC1CCSC(CC2CCCC2)NC1C.
What is the InChIKey of 2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane?
The InChIKey is RCHMVDVHVAPINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS/c1-3-13-8-9-16-14(15-11(13)2)10-12-6-4-5-7-12/h11-15H,3-10H2,1-2H3.
What are the key properties of 2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane?
2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane has a molecular weight of 241.44 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-5-ethyl-4-methyl-1,3-thiazepane is sourced from PubChem (CID 135219261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).