6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline

C16H17BrClNS — CID 138637067

IUPAC6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline
SMILESCc1nc2ccc(Br)cc2c(Cl)c1CC1CCSCC1
InChIInChI=1S/C16H17BrClNS/c1-10-13(8-11-4-6-20-7-5-11)16(18)14-9-12(17)2-3-15(14)19-10/h2-3,9,11H,4-8H2,1H3
InChIKeyXKVZQRPHUIKUQQ-UHFFFAOYSA-N
MW370.74 g/mol
LogP5.64
Rot. Bonds2

About 6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline

6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline (PubChem CID 138637067) has the molecular formula C16H17BrClNS and a molecular weight of 370.74 g/mol. Its IUPAC name is 6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline.

Molecular Properties

Compound Name6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline
PubChem CID138637067
Molecular FormulaC16H17BrClNS
Molecular Weight370.74 g/mol
Exact Mass369.00
IUPAC Name6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline
SMILESCc1nc2ccc(Br)cc2c(Cl)c1CC1CCSCC1
InChIInChI=1S/C16H17BrClNS/c1-10-13(8-11-4-6-20-7-5-11)16(18)14-9-12(17)2-3-15(14)19-10/h2-3,9,11H,4-8H2,1H3
InChIKeyXKVZQRPHUIKUQQ-UHFFFAOYSA-N
XLogP5.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.74
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline 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 6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline?
The IUPAC name of 6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline (CID 138637067) is 6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline.
What is the SMILES notation for 6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline?
The canonical SMILES for 6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline is Cc1nc2ccc(Br)cc2c(Cl)c1CC1CCSCC1.
What is the InChIKey of 6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline?
The InChIKey is XKVZQRPHUIKUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNS/c1-10-13(8-11-4-6-20-7-5-11)16(18)14-9-12(17)2-3-15(14)19-10/h2-3,9,11H,4-8H2,1H3.
What are the key properties of 6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline?
6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline has a molecular weight of 370.74 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-2-methyl-3-(thian-4-ylmethyl)quinoline is sourced from PubChem (CID 138637067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).