2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one

C18H13Br2ClO2S — CID 118708931

IUPAC2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Br)cccc2Br)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C18H13Br2ClO2S/c19-11-4-3-5-12(20)17(11)10-8-14(22)18(15(23)9-10)24-16-7-2-1-6-13(16)21/h1-7,10,22H,8-9H2
InChIKeyYIQPNPUQQTWDPD-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.87
Rot. Bonds3

About 2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one

2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 118708931) has the molecular formula C18H13Br2ClO2S and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID118708931
Molecular FormulaC18H13Br2ClO2S
Molecular Weight488.63 g/mol
Exact Mass485.87
IUPAC Name2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Br)cccc2Br)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C18H13Br2ClO2S/c19-11-4-3-5-12(20)17(11)10-8-14(22)18(15(23)9-10)24-16-7-2-1-6-13(16)21/h1-7,10,22H,8-9H2
InChIKeyYIQPNPUQQTWDPD-UHFFFAOYSA-N
XLogP6.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one (CID 118708931) is 2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2c(Br)cccc2Br)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is YIQPNPUQQTWDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2ClO2S/c19-11-4-3-5-12(20)17(11)10-8-14(22)18(15(23)9-10)24-16-7-2-1-6-13(16)21/h1-7,10,22H,8-9H2.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one?
2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 488.63 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dibromophenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 118708931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).