6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one

C17H16BrNOS — CID 79211839

IUPAC6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCSc1ccc(C(Br)c2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C17H16BrNOS/c1-21-14-6-2-11(3-7-14)17(18)13-4-8-15-12(10-13)5-9-16(20)19-15/h2-4,6-8,10,17H,5,9H2,1H3,(H,19,20)
InChIKeyHPAVDFSQNSZOCO-UHFFFAOYSA-N
MW362.29 g/mol
LogP4.78
Rot. Bonds3

About 6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one

6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 79211839) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is 6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID79211839
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC Name6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCSc1ccc(C(Br)c2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C17H16BrNOS/c1-21-14-6-2-11(3-7-14)17(18)13-4-8-15-12(10-13)5-9-16(20)19-15/h2-4,6-8,10,17H,5,9H2,1H3,(H,19,20)
InChIKeyHPAVDFSQNSZOCO-UHFFFAOYSA-N
XLogP4.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096921
6-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098117
6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107980890
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096318
6-(1-bromo-2-oxopropyl)-3,4-dihydro-1H-quinolin-2-one
CID 116859777
6-[bromo-(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096119
6-[bromo-(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098118
6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 79996839
6-(diaminomethyl)-3,4-dihydro-1H-quinolin-2-one
CID 116939160
6-(1-bromo-3,3-dimethylbutyl)-3,4-dihydro-1H-quinolin-2-one
CID 61095920
6-(1-hydroxybutan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 116964107

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one (CID 79211839) is 6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one is CSc1ccc(C(Br)c2ccc3c(c2)CCC(=O)N3)cc1.
What is the InChIKey of 6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is HPAVDFSQNSZOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-21-14-6-2-11(3-7-14)17(18)13-4-8-15-12(10-13)5-9-16(20)19-15/h2-4,6-8,10,17H,5,9H2,1H3,(H,19,20).
What are the key properties of 6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one?
6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 362.29 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 79211839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).