(3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone

C13H11BrOS2 — CID 79214857

IUPAC(3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)c1sc(C)cc1Br
InChIInChI=1S/C13H11BrOS2/c1-8-7-10(14)13(17-8)12(15)9-5-3-4-6-11(9)16-2/h3-7H,1-2H3
InChIKeyQTLFQUGPBWRKRX-UHFFFAOYSA-N
MW327.27 g/mol
LogP4.77
Rot. Bonds3

About (3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone

(3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone (PubChem CID 79214857) has the molecular formula C13H11BrOS2 and a molecular weight of 327.27 g/mol. Its IUPAC name is (3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone
PubChem CID79214857
Molecular FormulaC13H11BrOS2
Molecular Weight327.27 g/mol
Exact Mass325.94
IUPAC Name(3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)c1sc(C)cc1Br
InChIInChI=1S/C13H11BrOS2/c1-8-7-10(14)13(17-8)12(15)9-5-3-4-6-11(9)16-2/h3-7H,1-2H3
InChIKeyQTLFQUGPBWRKRX-UHFFFAOYSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methylsulfanylphenyl)-(5-methylthiophen-2-yl)methanone
CID 79215169
(5-bromothiophen-2-yl)-(2-methylsulfanylphenyl)methanone
CID 79214842
(2-bromo-4-methoxyphenyl)-(2-methylsulfanylphenyl)methanone
CID 79214245
(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882279
(4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone
CID 79593292
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
(3-bromo-5-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methanone
CID 65279746
(3-bromo-4-fluorophenyl)-(3-bromo-5-methylthiophen-2-yl)methanone
CID 107949916
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
(2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
CID 79215369
(2-aminophenyl)-(3,5-dimethylthiophen-2-yl)methanone
CID 13113637
2-methylsulfanylbenzoate
CID 6932478

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone?
The IUPAC name of (3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone (CID 79214857) is (3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for (3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for (3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)c1sc(C)cc1Br.
What is the InChIKey of (3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone?
The InChIKey is QTLFQUGPBWRKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrOS2/c1-8-7-10(14)13(17-8)12(15)9-5-3-4-6-11(9)16-2/h3-7H,1-2H3.
What are the key properties of (3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone?
(3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone has a molecular weight of 327.27 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 79214857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).