2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione

C18H19F3O5S — CID 137429010

IUPAC2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc(S(C)=O)c1COCC(F)(F)F
InChIInChI=1S/C18H19F3O5S/c1-10-11(17(24)16-13(22)4-3-5-14(16)23)6-7-15(27(2)25)12(10)8-26-9-18(19,20)21/h6-7,24H,3-5,8-9H2,1-2H3
InChIKeySCCBROGBTYEQID-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.40
Rot. Bonds5

About 2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione

2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione (PubChem CID 137429010) has the molecular formula C18H19F3O5S and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione
PubChem CID137429010
Molecular FormulaC18H19F3O5S
Molecular Weight404.41 g/mol
Exact Mass404.09
IUPAC Name2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione
SMILESCc1c(C(O)=C2C(=O)CCCC2=O)ccc(S(C)=O)c1COCC(F)(F)F
InChIInChI=1S/C18H19F3O5S/c1-10-11(17(24)16-13(22)4-3-5-14(16)23)6-7-15(27(2)25)12(10)8-26-9-18(19,20)21/h6-7,24H,3-5,8-9H2,1-2H3
InChIKeySCCBROGBTYEQID-UHFFFAOYSA-N
XLogP3.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione 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 2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione (CID 137429010) is 2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione is Cc1c(C(O)=C2C(=O)CCCC2=O)ccc(S(C)=O)c1COCC(F)(F)F.
What is the InChIKey of 2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione?
The InChIKey is SCCBROGBTYEQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O5S/c1-10-11(17(24)16-13(22)4-3-5-14(16)23)6-7-15(27(2)25)12(10)8-26-9-18(19,20)21/h6-7,24H,3-5,8-9H2,1-2H3.
What are the key properties of 2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione?
2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione has a molecular weight of 404.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 137429010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).