2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one

C19H15Cl3O3S — CID 122178673

IUPAC2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIInChI=1S/C19H15Cl3O3S/c1-25-11-5-6-12(20)17(9-11)26-19-15(23)7-10(8-16(19)24)18-13(21)3-2-4-14(18)22/h2-6,9-10,23H,7-8H2,1H3
InChIKeyCUDLCWHGJWWSGU-UHFFFAOYSA-N
MW429.75 g/mol
LogP6.66
Rot. Bonds4

About 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one

2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 122178673) has the molecular formula C19H15Cl3O3S and a molecular weight of 429.75 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID122178673
Molecular FormulaC19H15Cl3O3S
Molecular Weight429.75 g/mol
Exact Mass427.98
IUPAC Name2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIInChI=1S/C19H15Cl3O3S/c1-25-11-5-6-12(20)17(9-11)26-19-15(23)7-10(8-16(19)24)18-13(21)3-2-4-14(18)22/h2-6,9-10,23H,7-8H2,1H3
InChIKeyCUDLCWHGJWWSGU-UHFFFAOYSA-N
XLogP6.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.75
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one (CID 122178673) is 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one is COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1.
What is the InChIKey of 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is CUDLCWHGJWWSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3O3S/c1-25-11-5-6-12(20)17(9-11)26-19-15(23)7-10(8-16(19)24)18-13(21)3-2-4-14(18)22/h2-6,9-10,23H,7-8H2,1H3.
What are the key properties of 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 429.75 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxyphenyl)sulfanyl-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 122178673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).