1-(4-bromophenyl)sulfanylpropan-2-one

C9H9BrOS — CID 821902

IUPAC1-(4-bromophenyl)sulfanylpropan-2-one
SMILESCC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C9H9BrOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
InChIKeyHCLMSQXPPXNNKE-UHFFFAOYSA-N
MW245.14 g/mol
LogP3.13
Rot. Bonds3

About 1-(4-bromophenyl)sulfanylpropan-2-one

1-(4-bromophenyl)sulfanylpropan-2-one (PubChem CID 821902) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanylpropan-2-one
PubChem CID821902
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name1-(4-bromophenyl)sulfanylpropan-2-one
SMILESCC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C9H9BrOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
InChIKeyHCLMSQXPPXNNKE-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-bromophenyl)sulfanylpropan-2-one (CID 821902) is 1-(4-bromophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-bromophenyl)sulfanylpropan-2-one is CC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanylpropan-2-one?
The InChIKey is HCLMSQXPPXNNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfanylpropan-2-one?
1-(4-bromophenyl)sulfanylpropan-2-one has a molecular weight of 245.14 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 821902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).