3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane

C12H15BrClNS — CID 82780619

IUPAC3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCC(c2ccc(Br)cc2Cl)N1
InChIInChI=1S/C12H15BrClNS/c1-8-4-5-16-7-12(15-8)10-3-2-9(13)6-11(10)14/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyGOJBLEHGKXESPQ-UHFFFAOYSA-N
MW320.68 g/mol
LogP4.26
Rot. Bonds1

About 3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane

3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane (PubChem CID 82780619) has the molecular formula C12H15BrClNS and a molecular weight of 320.68 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane
PubChem CID82780619
Molecular FormulaC12H15BrClNS
Molecular Weight320.68 g/mol
Exact Mass318.98
IUPAC Name3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCC(c2ccc(Br)cc2Cl)N1
InChIInChI=1S/C12H15BrClNS/c1-8-4-5-16-7-12(15-8)10-3-2-9(13)6-11(10)14/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyGOJBLEHGKXESPQ-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.68
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromo-2-chlorophenyl)-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

Related Compounds

3-(4-bromophenyl)-5-methyl-1,4-thiazepane
CID 66234655
3-(4-bromo-2-chlorophenyl)-6-methyl-1,4-thiazepane
CID 82780735
3-(5-bromothiophen-2-yl)-5-methyl-1,4-thiazepane
CID 66234884
(2S)-2-(4-bromo-2-chlorophenyl)azetidine
CID 130624540
3-(2-fluorophenyl)-5-methyl-1,4-thiazepane
CID 66234428
(2R)-2-(4-bromo-2-chlorophenyl)pyrrolidine;hydrochloride
CID 171195907
5-(4-bromo-2-chlorophenyl)-2-methyl-1,4-thiazinane 1-oxide
CID 82781806
(4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one
CID 131592741
4-bromo-2-chloro-1-cyclohexylbenzene
CID 158332061
(4R)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184995
3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide
CID 82781098
(4R)-2-(4-bromo-2-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 104881292

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane (CID 82780619) is 3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane is CC1CCSCC(c2ccc(Br)cc2Cl)N1.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane?
The InChIKey is GOJBLEHGKXESPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNS/c1-8-4-5-16-7-12(15-8)10-3-2-9(13)6-11(10)14/h2-3,6,8,12,15H,4-5,7H2,1H3.
What are the key properties of 3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane?
3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane has a molecular weight of 320.68 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-5-methyl-1,4-thiazepane is sourced from PubChem (CID 82780619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).