(2-bromo-3-methylphenyl)-(thian-2-yl)methanone

C13H15BrOS — CID 107982766

IUPAC(2-bromo-3-methylphenyl)-(thian-2-yl)methanone
SMILESCc1cccc(C(=O)C2CCCCS2)c1Br
InChIInChI=1S/C13H15BrOS/c1-9-5-4-6-10(12(9)14)13(15)11-7-2-3-8-16-11/h4-6,11H,2-3,7-8H2,1H3
InChIKeyISNTZSOHBLKMFH-UHFFFAOYSA-N
MW299.23 g/mol
LogP4.23
Rot. Bonds2

About (2-bromo-3-methylphenyl)-(thian-2-yl)methanone

(2-bromo-3-methylphenyl)-(thian-2-yl)methanone (PubChem CID 107982766) has the molecular formula C13H15BrOS and a molecular weight of 299.23 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-(thian-2-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-(thian-2-yl)methanone
PubChem CID107982766
Molecular FormulaC13H15BrOS
Molecular Weight299.23 g/mol
Exact Mass298.00
IUPAC Name(2-bromo-3-methylphenyl)-(thian-2-yl)methanone
SMILESCc1cccc(C(=O)C2CCCCS2)c1Br
InChIInChI=1S/C13H15BrOS/c1-9-5-4-6-10(12(9)14)13(15)11-7-2-3-8-16-11/h4-6,11H,2-3,7-8H2,1H3
InChIKeyISNTZSOHBLKMFH-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2-bromo-3-methylphenyl)-(thian-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone
CID 130952108
(2-methylsulfanylphenyl)-(thian-2-yl)methanone
CID 80595138
(2,5-dibromophenyl)-(thian-2-yl)methanone
CID 114373349
(4-bromophenyl)-(thian-2-yl)methanone
CID 80596285
(2-bromo-4-fluorophenyl)-(thian-2-yl)methanone
CID 80594695
thian-2-yl-(2,4,6-trimethylphenyl)methanone
CID 80594784
(2,5-dibromophenyl)-(thiolan-2-yl)methanone
CID 114373340
(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone
CID 80621939
(4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone
CID 115369391
amino 2-bromo-3-methylbenzoate
CID 174814289
(2-propoxyphenyl)-(thiolan-2-yl)methanone
CID 104659403
2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide
CID 114024074

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-(thian-2-yl)methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-(thian-2-yl)methanone (CID 107982766) is (2-bromo-3-methylphenyl)-(thian-2-yl)methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-(thian-2-yl)methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-(thian-2-yl)methanone is Cc1cccc(C(=O)C2CCCCS2)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-(thian-2-yl)methanone?
The InChIKey is ISNTZSOHBLKMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrOS/c1-9-5-4-6-10(12(9)14)13(15)11-7-2-3-8-16-11/h4-6,11H,2-3,7-8H2,1H3.
What are the key properties of (2-bromo-3-methylphenyl)-(thian-2-yl)methanone?
(2-bromo-3-methylphenyl)-(thian-2-yl)methanone has a molecular weight of 299.23 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-(thian-2-yl)methanone is sourced from PubChem (CID 107982766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).