2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile

C19H13BrClNO2S — CID 118708939

IUPAC2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
SMILESN#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O
InChIInChI=1S/C19H13BrClNO2S/c20-13-5-3-6-14(21)18(13)12-8-15(23)19(16(24)9-12)25-17-7-2-1-4-11(17)10-22/h1-7,12,23H,8-9H2
InChIKeyGWYLMRVMCFHIIN-UHFFFAOYSA-N
MW434.74 g/mol
LogP5.98
Rot. Bonds3

About 2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile

2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile (PubChem CID 118708939) has the molecular formula C19H13BrClNO2S and a molecular weight of 434.74 g/mol. Its IUPAC name is 2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
PubChem CID118708939
Molecular FormulaC19H13BrClNO2S
Molecular Weight434.74 g/mol
Exact Mass432.95
IUPAC Name2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
SMILESN#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O
InChIInChI=1S/C19H13BrClNO2S/c20-13-5-3-6-14(21)18(13)12-8-15(23)19(16(24)9-12)25-17-7-2-1-4-11(17)10-22/h1-7,12,23H,8-9H2
InChIKeyGWYLMRVMCFHIIN-UHFFFAOYSA-N
XLogP5.98
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.74
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile?
The IUPAC name of 2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile (CID 118708939) is 2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile.
What is the SMILES notation for 2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile?
The canonical SMILES for 2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile is N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O.
What is the InChIKey of 2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile?
The InChIKey is GWYLMRVMCFHIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClNO2S/c20-13-5-3-6-14(21)18(13)12-8-15(23)19(16(24)9-12)25-17-7-2-1-4-11(17)10-22/h1-7,12,23H,8-9H2.
What are the key properties of 2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile?
2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile has a molecular weight of 434.74 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-6-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118708939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).