2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

C18H15BrO2S — CID 118708888

IUPAC2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(Br)c1
InChIInChI=1S/C18H15BrO2S/c19-14-7-4-8-15(11-14)22-18-16(20)9-13(10-17(18)21)12-5-2-1-3-6-12/h1-8,11,13,20H,9-10H2
InChIKeyQNLMZNDHOUHYQV-UHFFFAOYSA-N
MW375.29 g/mol
LogP5.46
Rot. Bonds3

About 2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 118708888) has the molecular formula C18H15BrO2S and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID118708888
Molecular FormulaC18H15BrO2S
Molecular Weight375.29 g/mol
Exact Mass374.00
IUPAC Name2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(Br)c1
InChIInChI=1S/C18H15BrO2S/c19-14-7-4-8-15(11-14)22-18-16(20)9-13(10-17(18)21)12-5-2-1-3-6-12/h1-8,11,13,20H,9-10H2
InChIKeyQNLMZNDHOUHYQV-UHFFFAOYSA-N
XLogP5.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 118708888) is 2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is QNLMZNDHOUHYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO2S/c19-14-7-4-8-15(11-14)22-18-16(20)9-13(10-17(18)21)12-5-2-1-3-6-12/h1-8,11,13,20H,9-10H2.
What are the key properties of 2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 375.29 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).