3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one

C16H12BrNO2S — CID 145078741

IUPAC3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one
SMILESCSOc1ccc2c(=O)c(-c3ccc(Br)cc3)c[nH]c2c1
InChIInChI=1S/C16H12BrNO2S/c1-21-20-12-6-7-13-15(8-12)18-9-14(16(13)19)10-2-4-11(17)5-3-10/h2-9H,1H3,(H,18,19)
InChIKeyUTMVLGJBPBNKQF-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.61
Rot. Bonds3

About 3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one

3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one (PubChem CID 145078741) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one
PubChem CID145078741
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one
SMILESCSOc1ccc2c(=O)c(-c3ccc(Br)cc3)c[nH]c2c1
InChIInChI=1S/C16H12BrNO2S/c1-21-20-12-6-7-13-15(8-12)18-9-14(16(13)19)10-2-4-11(17)5-3-10/h2-9H,1H3,(H,18,19)
InChIKeyUTMVLGJBPBNKQF-UHFFFAOYSA-N
XLogP4.61
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one (CID 145078741) is 3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one is CSOc1ccc2c(=O)c(-c3ccc(Br)cc3)c[nH]c2c1.
What is the InChIKey of 3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one?
The InChIKey is UTMVLGJBPBNKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-21-20-12-6-7-13-15(8-12)18-9-14(16(13)19)10-2-4-11(17)5-3-10/h2-9H,1H3,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one?
3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one has a molecular weight of 362.25 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-methylsulfanyloxy-1H-quinolin-4-one is sourced from PubChem (CID 145078741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).