2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione

C18H18ClF3O5S — CID 162565130

IUPAC2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
SMILESC=S(C)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
InChIInChI=1S/C18H18ClF3O5S/c1-28(2,26)14-7-6-10(16(19)11(14)8-27-9-18(20,21)22)17(25)15-12(23)4-3-5-13(15)24/h6-7,15H,1,3-5,8-9H2,2H3
InChIKeyRUTUJXSHKAKQTI-UHFFFAOYSA-N
MW438.85 g/mol
LogP3.24
Rot. Bonds6

About 2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione

2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione (PubChem CID 162565130) has the molecular formula C18H18ClF3O5S and a molecular weight of 438.85 g/mol. Its IUPAC name is 2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
PubChem CID162565130
Molecular FormulaC18H18ClF3O5S
Molecular Weight438.85 g/mol
Exact Mass438.05
IUPAC Name2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
SMILESC=S(C)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
InChIInChI=1S/C18H18ClF3O5S/c1-28(2,26)14-7-6-10(16(19)11(14)8-27-9-18(20,21)22)17(25)15-12(23)4-3-5-13(15)24/h6-7,15H,1,3-5,8-9H2,2H3
InChIKeyRUTUJXSHKAKQTI-UHFFFAOYSA-N
XLogP3.24
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.85
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione (CID 162565130) is 2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione is C=S(C)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F.
What is the InChIKey of 2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione?
The InChIKey is RUTUJXSHKAKQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3O5S/c1-28(2,26)14-7-6-10(16(19)11(14)8-27-9-18(20,21)22)17(25)15-12(23)4-3-5-13(15)24/h6-7,15H,1,3-5,8-9H2,2H3.
What are the key properties of 2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione?
2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione has a molecular weight of 438.85 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 162565130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).