1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one

C9H9BrOS2 — CID 130981620

IUPAC1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1cccc(S)c1S
InChIInChI=1S/C9H9BrOS2/c1-5(10)8(11)6-3-2-4-7(12)9(6)13/h2-5,12-13H,1H3
InChIKeyKPAMLGUMIPKDCX-UHFFFAOYSA-N
MW277.21 g/mol
LogP3.23
Rot. Bonds2

About 1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one

1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one (PubChem CID 130981620) has the molecular formula C9H9BrOS2 and a molecular weight of 277.21 g/mol. Its IUPAC name is 1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one.

Molecular Properties

Compound Name1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
PubChem CID130981620
Molecular FormulaC9H9BrOS2
Molecular Weight277.21 g/mol
Exact Mass275.93
IUPAC Name1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1cccc(S)c1S
InChIInChI=1S/C9H9BrOS2/c1-5(10)8(11)6-3-2-4-7(12)9(6)13/h2-5,12-13H,1H3
InChIKeyKPAMLGUMIPKDCX-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one
CID 130896284
1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one
CID 130784586
2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
CID 130883007
2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one
CID 134619070
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
2-bromo-1-pyren-1-ylpropan-1-one
CID 87512368
2-bromo-1-[3-(bromomethyl)-2-fluorophenyl]propan-1-one
CID 130924550
2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 170838180
methyl 2-amino-3-(2-bromopropanoyl)benzoate
CID 134648420
2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841
2-bromo-1-[2-(bromomethyl)-3-fluorophenyl]propan-1-one
CID 130822914

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one?
The IUPAC name of 1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one (CID 130981620) is 1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one.
What is the SMILES notation for 1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one?
The canonical SMILES for 1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one is CC(Br)C(=O)c1cccc(S)c1S.
What is the InChIKey of 1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one?
The InChIKey is KPAMLGUMIPKDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS2/c1-5(10)8(11)6-3-2-4-7(12)9(6)13/h2-5,12-13H,1H3.
What are the key properties of 1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one?
1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one has a molecular weight of 277.21 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one is sourced from PubChem (CID 130981620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).