2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one

C24H16Cl4O2S — CID 122178668

IUPAC2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Cl)ccc(-c3ccccc3Cl)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C24H16Cl4O2S/c25-16-6-2-1-5-14(16)15-9-10-18(27)22(23(15)28)13-11-19(29)24(20(30)12-13)31-21-8-4-3-7-17(21)26/h1-10,13,29H,11-12H2
InChIKeyBPYHOWMZRJZIPD-UHFFFAOYSA-N
MW510.27 g/mol
LogP8.98
Rot. Bonds4

About 2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one

2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 122178668) has the molecular formula C24H16Cl4O2S and a molecular weight of 510.27 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID122178668
Molecular FormulaC24H16Cl4O2S
Molecular Weight510.27 g/mol
Exact Mass507.96
IUPAC Name2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Cl)ccc(-c3ccccc3Cl)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C24H16Cl4O2S/c25-16-6-2-1-5-14(16)15-9-10-18(27)22(23(15)28)13-11-19(29)24(20(30)12-13)31-21-8-4-3-7-17(21)26/h1-10,13,29H,11-12H2
InChIKeyBPYHOWMZRJZIPD-UHFFFAOYSA-N
XLogP8.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.27
LogP ≤ 58.98
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-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one (CID 122178668) is 2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2c(Cl)ccc(-c3ccccc3Cl)c2Cl)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is BPYHOWMZRJZIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl4O2S/c25-16-6-2-1-5-14(16)15-9-10-18(27)22(23(15)28)13-11-19(29)24(20(30)12-13)31-21-8-4-3-7-17(21)26/h1-10,13,29H,11-12H2.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one?
2-(2-chlorophenyl)sulfanyl-5-[2,6-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 510.27 g/mol, XLogP of 8.98, 4 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-dichloro-3-(2-chlorophenyl)phenyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 122178668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).