(4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone

C16H14BrNOS — CID 107021560

IUPAC(4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1ccc(Br)cc1S)N1CCCc2ccccc21
InChIInChI=1S/C16H14BrNOS/c17-12-7-8-13(15(20)10-12)16(19)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10,20H,3,5,9H2
InChIKeyLSMLSPBGAQQIQQ-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.33
Rot. Bonds1

About (4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone

(4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 107021560) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is (4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID107021560
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC Name(4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1ccc(Br)cc1S)N1CCCc2ccccc21
InChIInChI=1S/C16H14BrNOS/c17-12-7-8-13(15(20)10-12)16(19)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10,20H,3,5,9H2
InChIKeyLSMLSPBGAQQIQQ-UHFFFAOYSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031391
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 65307202
[5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 25181238
(4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 107030064
(2,4-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 736346
[2-(3-bromophenoxy)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 46194295
3,4-dihydro-2H-quinolin-1-yl-(2,5-dihydroxyphenyl)methanone
CID 103891274
3,4-dihydro-2H-quinolin-1-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107021556
(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031389
(5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 62998701
(4-bromo-2-chlorophenyl)-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 63215264
(2-bromo-3,4,5-trimethoxyphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1183918

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 107021560) is (4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(c1ccc(Br)cc1S)N1CCCc2ccccc21.
What is the InChIKey of (4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is LSMLSPBGAQQIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS/c17-12-7-8-13(15(20)10-12)16(19)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10,20H,3,5,9H2.
What are the key properties of (4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
(4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 348.27 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 107021560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).