4-(4-bromophenyl)sulfanylcyclohexan-1-one

C12H13BrOS — CID 117034489

IUPAC4-(4-bromophenyl)sulfanylcyclohexan-1-one
SMILESO=C1CCC(Sc2ccc(Br)cc2)CC1
InChIInChI=1S/C12H13BrOS/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-2,5-6,12H,3-4,7-8H2
InChIKeyHAYBOPDMCLKUJJ-UHFFFAOYSA-N
MW285.21 g/mol
LogP4.05
Rot. Bonds2

About 4-(4-bromophenyl)sulfanylcyclohexan-1-one

4-(4-bromophenyl)sulfanylcyclohexan-1-one (PubChem CID 117034489) has the molecular formula C12H13BrOS and a molecular weight of 285.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanylcyclohexan-1-one
PubChem CID117034489
Molecular FormulaC12H13BrOS
Molecular Weight285.21 g/mol
Exact Mass283.99
IUPAC Name4-(4-bromophenyl)sulfanylcyclohexan-1-one
SMILESO=C1CCC(Sc2ccc(Br)cc2)CC1
InChIInChI=1S/C12H13BrOS/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-2,5-6,12H,3-4,7-8H2
InChIKeyHAYBOPDMCLKUJJ-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanylcyclohexan-1-one?
The IUPAC name of 4-(4-bromophenyl)sulfanylcyclohexan-1-one (CID 117034489) is 4-(4-bromophenyl)sulfanylcyclohexan-1-one.
What is the SMILES notation for 4-(4-bromophenyl)sulfanylcyclohexan-1-one?
The canonical SMILES for 4-(4-bromophenyl)sulfanylcyclohexan-1-one is O=C1CCC(Sc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-bromophenyl)sulfanylcyclohexan-1-one?
The InChIKey is HAYBOPDMCLKUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrOS/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-2,5-6,12H,3-4,7-8H2.
What are the key properties of 4-(4-bromophenyl)sulfanylcyclohexan-1-one?
4-(4-bromophenyl)sulfanylcyclohexan-1-one has a molecular weight of 285.21 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 117034489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).