7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one

C12H12ClNOS — CID 13188128

IUPAC7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one
SMILESCCSc1cn(C)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C12H12ClNOS/c1-3-16-11-7-14(2)10-6-8(13)4-5-9(10)12(11)15/h4-7H,3H2,1-2H3
InChIKeyBVQHESBUNAJKHI-UHFFFAOYSA-N
MW253.75 g/mol
LogP3.30
Rot. Bonds2

About 7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one

7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one (PubChem CID 13188128) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is 7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one.

Molecular Properties

Compound Name7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one
PubChem CID13188128
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one
SMILESCCSc1cn(C)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C12H12ClNOS/c1-3-16-11-7-14(2)10-6-8(13)4-5-9(10)12(11)15/h4-7H,3H2,1-2H3
InChIKeyBVQHESBUNAJKHI-UHFFFAOYSA-N
XLogP3.30
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one?
The IUPAC name of 7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one (CID 13188128) is 7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one.
What is the SMILES notation for 7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one?
The canonical SMILES for 7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one is CCSc1cn(C)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one?
The InChIKey is BVQHESBUNAJKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS/c1-3-16-11-7-14(2)10-6-8(13)4-5-9(10)12(11)15/h4-7H,3H2,1-2H3.
What are the key properties of 7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one?
7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one has a molecular weight of 253.75 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-ethylsulfanyl-1-methylquinolin-4-one is sourced from PubChem (CID 13188128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).