5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one

C18H21Cl2NO3S — CID 173370584

IUPAC5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one
SMILESCON=C(C)CC1=C(O)CC(CCSc2ccc(Cl)c(Cl)c2)CC1=O
InChIInChI=1S/C18H21Cl2NO3S/c1-11(21-24-2)7-14-17(22)8-12(9-18(14)23)5-6-25-13-3-4-15(19)16(20)10-13/h3-4,10,12,22H,5-9H2,1-2H3
InChIKeyZGGHLVPVBFDEDT-UHFFFAOYSA-N
MW402.34 g/mol
LogP5.68
Rot. Bonds7

About 5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one

5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one (PubChem CID 173370584) has the molecular formula C18H21Cl2NO3S and a molecular weight of 402.34 g/mol. Its IUPAC name is 5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one
PubChem CID173370584
Molecular FormulaC18H21Cl2NO3S
Molecular Weight402.34 g/mol
Exact Mass401.06
IUPAC Name5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one
SMILESCON=C(C)CC1=C(O)CC(CCSc2ccc(Cl)c(Cl)c2)CC1=O
InChIInChI=1S/C18H21Cl2NO3S/c1-11(21-24-2)7-14-17(22)8-12(9-18(14)23)5-6-25-13-3-4-15(19)16(20)10-13/h3-4,10,12,22H,5-9H2,1-2H3
InChIKeyZGGHLVPVBFDEDT-UHFFFAOYSA-N
XLogP5.68
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one?
The IUPAC name of 5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one (CID 173370584) is 5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one is CON=C(C)CC1=C(O)CC(CCSc2ccc(Cl)c(Cl)c2)CC1=O.
What is the InChIKey of 5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one?
The InChIKey is ZGGHLVPVBFDEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO3S/c1-11(21-24-2)7-14-17(22)8-12(9-18(14)23)5-6-25-13-3-4-15(19)16(20)10-13/h3-4,10,12,22H,5-9H2,1-2H3.
What are the key properties of 5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one?
5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one has a molecular weight of 402.34 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 173370584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).