3-(5-ethylthiophen-2-yl)-1,4-thiazepane

C11H17NS2 — CID 66219256

IUPAC3-(5-ethylthiophen-2-yl)-1,4-thiazepane
SMILESCCc1ccc(C2CSCCCN2)s1
InChIInChI=1S/C11H17NS2/c1-2-9-4-5-11(14-9)10-8-13-7-3-6-12-10/h4-5,10,12H,2-3,6-8H2,1H3
InChIKeyLESIEZGLUCRHIN-UHFFFAOYSA-N
MW227.40 g/mol
LogP3.08
Rot. Bonds2

About 3-(5-ethylthiophen-2-yl)-1,4-thiazepane

3-(5-ethylthiophen-2-yl)-1,4-thiazepane (PubChem CID 66219256) has the molecular formula C11H17NS2 and a molecular weight of 227.40 g/mol. Its IUPAC name is 3-(5-ethylthiophen-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name3-(5-ethylthiophen-2-yl)-1,4-thiazepane
PubChem CID66219256
Molecular FormulaC11H17NS2
Molecular Weight227.40 g/mol
Exact Mass227.08
IUPAC Name3-(5-ethylthiophen-2-yl)-1,4-thiazepane
SMILESCCc1ccc(C2CSCCCN2)s1
InChIInChI=1S/C11H17NS2/c1-2-9-4-5-11(14-9)10-8-13-7-3-6-12-10/h4-5,10,12H,2-3,6-8H2,1H3
InChIKeyLESIEZGLUCRHIN-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(5-ethylthiophen-2-yl)-1,4-thiazepane 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

(4S)-4-(5-ethylthiophen-2-yl)imidazolidin-2-one
CID 130731723
(2R)-2-(5-propylthiophen-2-yl)aziridine
CID 55263258
3-(1-benzofuran-2-yl)-1,4-thiazepane
CID 66216793
3-(3,4-dichlorophenyl)-1,4-thiazepane
CID 66219260
3-(4-propan-2-ylphenyl)-1,4-thiazepane
CID 66218524
3-(5-ethylthiophen-2-yl)-5-methyl-1,4-thiazinane 1-oxide
CID 66217685
3-naphthalen-2-yl-1,4-thiazepane
CID 66217047
2-(2,2-dibromocyclopropyl)-5-ethylthiophene
CID 130539819
3-(2-bromophenyl)-1,4-thiazepane
CID 66219747
3-(2-chlorophenyl)-1,4-thiazepane
CID 66217043
3-(2-fluorophenyl)-1,4-thiazepane
CID 66219257
1-(5-ethylthiophen-2-yl)-3-thiomorpholin-3-ylpropan-2-one
CID 116586701

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylthiophen-2-yl)-1,4-thiazepane?
The IUPAC name of 3-(5-ethylthiophen-2-yl)-1,4-thiazepane (CID 66219256) is 3-(5-ethylthiophen-2-yl)-1,4-thiazepane.
What is the SMILES notation for 3-(5-ethylthiophen-2-yl)-1,4-thiazepane?
The canonical SMILES for 3-(5-ethylthiophen-2-yl)-1,4-thiazepane is CCc1ccc(C2CSCCCN2)s1.
What is the InChIKey of 3-(5-ethylthiophen-2-yl)-1,4-thiazepane?
The InChIKey is LESIEZGLUCRHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS2/c1-2-9-4-5-11(14-9)10-8-13-7-3-6-12-10/h4-5,10,12H,2-3,6-8H2,1H3.
What are the key properties of 3-(5-ethylthiophen-2-yl)-1,4-thiazepane?
3-(5-ethylthiophen-2-yl)-1,4-thiazepane has a molecular weight of 227.40 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylthiophen-2-yl)-1,4-thiazepane is sourced from PubChem (CID 66219256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).