(4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone

C12H13BrO2S — CID 115369391

IUPAC(4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone
SMILESCOc1cc(Br)ccc1C(=O)C1CCCS1
InChIInChI=1S/C12H13BrO2S/c1-15-10-7-8(13)4-5-9(10)12(14)11-3-2-6-16-11/h4-5,7,11H,2-3,6H2,1H3
InChIKeyQDPLTFDBWJLLSQ-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.54
Rot. Bonds3

About (4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone

(4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone (PubChem CID 115369391) has the molecular formula C12H13BrO2S and a molecular weight of 301.20 g/mol. Its IUPAC name is (4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone
PubChem CID115369391
Molecular FormulaC12H13BrO2S
Molecular Weight301.20 g/mol
Exact Mass299.98
IUPAC Name(4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone
SMILESCOc1cc(Br)ccc1C(=O)C1CCCS1
InChIInChI=1S/C12H13BrO2S/c1-15-10-7-8(13)4-5-9(10)12(14)11-3-2-6-16-11/h4-5,7,11H,2-3,6H2,1H3
InChIKeyQDPLTFDBWJLLSQ-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dibromophenyl)-(thiolan-2-yl)methanone
CID 114373340
(2,5-dibromophenyl)-(thian-2-yl)methanone
CID 114373349
(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone
CID 80621939
(2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone
CID 103433008
(4-bromophenyl)-(thian-2-yl)methanone
CID 80596285
1-(4-bromo-2-methoxyphenyl)-3-cyclopropylpropan-1-one
CID 114978342
(2-bromo-4-fluorophenyl)-(thian-2-yl)methanone
CID 80594695
(2-propoxyphenyl)-(thiolan-2-yl)methanone
CID 104659403
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
(4-bromo-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 78987496
[(4-bromo-2-methoxybenzoyl)amino]urea
CID 115370230
2-[(4-bromo-2-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 115368665

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone?
The IUPAC name of (4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone (CID 115369391) is (4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone.
What is the SMILES notation for (4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone?
The canonical SMILES for (4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone is COc1cc(Br)ccc1C(=O)C1CCCS1.
What is the InChIKey of (4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone?
The InChIKey is QDPLTFDBWJLLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2S/c1-15-10-7-8(13)4-5-9(10)12(14)11-3-2-6-16-11/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of (4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone?
(4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone has a molecular weight of 301.20 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone is sourced from PubChem (CID 115369391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).