3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane

C10H14BrNS2 — CID 66234884

IUPAC3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCC(c2ccc(Br)s2)N1
InChIInChI=1S/C10H14BrNS2/c1-7-4-5-13-6-8(12-7)9-2-3-10(11)14-9/h2-3,7-8,12H,4-6H2,1H3
InChIKeyGBOUELKVEKGJNK-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.67
Rot. Bonds1

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

3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane (PubChem CID 66234884) has the molecular formula C10H14BrNS2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane
PubChem CID66234884
Molecular FormulaC10H14BrNS2
Molecular Weight292.27 g/mol
Exact Mass290.98
IUPAC Name3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCC(c2ccc(Br)s2)N1
InChIInChI=1S/C10H14BrNS2/c1-7-4-5-13-6-8(12-7)9-2-3-10(11)14-9/h2-3,7-8,12H,4-6H2,1H3
InChIKeyGBOUELKVEKGJNK-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(5-bromothiophen-2-yl)-5-methyl-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

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane?
The IUPAC name of 3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane (CID 66234884) is 3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane is CC1CCSCC(c2ccc(Br)s2)N1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane?
The InChIKey is GBOUELKVEKGJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNS2/c1-7-4-5-13-6-8(12-7)9-2-3-10(11)14-9/h2-3,7-8,12H,4-6H2,1H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane?
3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane has a molecular weight of 292.27 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane is sourced from PubChem (CID 66234884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).