1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone

C10H11BrO2S — CID 43219961

IUPAC1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
SMILESO=C(CSCCO)c1cccc(Br)c1
InChIInChI=1S/C10H11BrO2S/c11-9-3-1-2-8(6-9)10(13)7-14-5-4-12/h1-3,6,12H,4-5,7H2
InChIKeyUCCABLDHNFMYSV-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.36
Rot. Bonds5

About 1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone

1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone (PubChem CID 43219961) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
PubChem CID43219961
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
SMILESO=C(CSCCO)c1cccc(Br)c1
InChIInChI=1S/C10H11BrO2S/c11-9-3-1-2-8(6-9)10(13)7-14-5-4-12/h1-3,6,12H,4-5,7H2
InChIKeyUCCABLDHNFMYSV-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

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1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone
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1-(3-bromophenyl)-2-phenylsulfanylethanone
CID 43413344
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CID 43218967
1-(3-bromophenyl)-2-iodoethanone
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1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495053
2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone
CID 62052225
1-(3-bromophenyl)butan-1-one
CID 18417701
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CID 60645355
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CID 91971197

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone (CID 43219961) is 1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone is O=C(CSCCO)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone?
The InChIKey is UCCABLDHNFMYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c11-9-3-1-2-8(6-9)10(13)7-14-5-4-12/h1-3,6,12H,4-5,7H2.
What are the key properties of 1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone?
1-(3-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-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone is sourced from PubChem (CID 43219961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).