1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone

C10H11BrO2S — CID 25249702

IUPAC1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
SMILESO=C(CSCCO)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrO2S/c11-9-3-1-8(2-4-9)10(13)7-14-6-5-12/h1-4,12H,5-7H2
InChIKeyTTZRPUITJPJLTI-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.36
Rot. Bonds5

About 1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone

1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone (PubChem CID 25249702) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
PubChem CID25249702
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
SMILESO=C(CSCCO)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrO2S/c11-9-3-1-8(2-4-9)10(13)7-14-6-5-12/h1-4,12H,5-7H2
InChIKeyTTZRPUITJPJLTI-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752789
1-(4-bromophenyl)-2-pentylsulfanylethanone
CID 107752481
1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
CID 43219961
S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate
CID 3556732
1-(4-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412794
1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone
CID 134064690
1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66128094
1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone
CID 4572688
1-[4-(4-bromophenyl)phenyl]-2-hydroxyethanone
CID 123191704
1-(4-bromophenyl)-2-phosphanylethanone;hydrobromide
CID 173013220
4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
CID 2341546
1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 4644017

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone (CID 25249702) is 1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone is O=C(CSCCO)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone?
The InChIKey is TTZRPUITJPJLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c11-9-3-1-8(2-4-9)10(13)7-14-6-5-12/h1-4,12H,5-7H2.
What are the key properties of 1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone?
1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone has a molecular weight of 275.17 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone is sourced from PubChem (CID 25249702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).