2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone

C13H15BrO2S — CID 80621821

IUPAC2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone
SMILESCOc1ccc(Br)c(CC(=O)C2CCCS2)c1
InChIInChI=1S/C13H15BrO2S/c1-16-10-4-5-11(14)9(7-10)8-12(15)13-3-2-6-17-13/h4-5,7,13H,2-3,6,8H2,1H3
InChIKeyPXOABOLDKYDKIA-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.46
Rot. Bonds4

About 2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone

2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone (PubChem CID 80621821) has the molecular formula C13H15BrO2S and a molecular weight of 315.23 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone
PubChem CID80621821
Molecular FormulaC13H15BrO2S
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone
SMILESCOc1ccc(Br)c(CC(=O)C2CCCS2)c1
InChIInChI=1S/C13H15BrO2S/c1-16-10-4-5-11(14)9(7-10)8-12(15)13-3-2-6-17-13/h4-5,7,13H,2-3,6,8H2,1H3
InChIKeyPXOABOLDKYDKIA-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 113383409
2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80622986
2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone
CID 114973642
1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one
CID 114973628
(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone
CID 80621939
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
4-(2-bromo-5-methoxyphenyl)-1-cyclopropylbutan-1-one
CID 65325759
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116549351
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
N-(4-methoxyphenyl)thiolane-2-carboxamide
CID 110860067
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739
2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine
CID 80626770

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone (CID 80621821) is 2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone is COc1ccc(Br)c(CC(=O)C2CCCS2)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone?
The InChIKey is PXOABOLDKYDKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2S/c1-16-10-4-5-11(14)9(7-10)8-12(15)13-3-2-6-17-13/h4-5,7,13H,2-3,6,8H2,1H3.
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone?
2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone has a molecular weight of 315.23 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone is sourced from PubChem (CID 80621821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).