methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane

C9H9F3OS — CID 123408730

IUPACmethylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane
SMILESC=S(=O)(c1cccc(C)c1)C(F)(F)F
InChIInChI=1S/C9H9F3OS/c1-7-4-3-5-8(6-7)14(2,13)9(10,11)12/h3-6H,2H2,1H3
InChIKeyHLKGFHRFWTUBMR-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.59
Rot. Bonds1

About methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane

methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane (PubChem CID 123408730) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane.

Molecular Properties

Compound Namemethylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane
PubChem CID123408730
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Namemethylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane
SMILESC=S(=O)(c1cccc(C)c1)C(F)(F)F
InChIInChI=1S/C9H9F3OS/c1-7-4-3-5-8(6-7)14(2,13)9(10,11)12/h3-6H,2H2,1H3
InChIKeyHLKGFHRFWTUBMR-UHFFFAOYSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl)sulfonylazanide
CID 158627668
3-methylbenzenesulfonamide
CID 69347063
1-ethenylsulfonyl-3-methylbenzene
CID 62950196
1-methyl-3-(trichloromethylsulfonyl)benzene
CID 21412940
1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene
CID 64758113
diazomethane;bis(3-methylbenzenesulfonic acid)
CID 160752493
sodium 3-methylbenzenesulfonate
CID 23684709
sulfuric acid;1,3-xylene
CID 70361760
3-(3-methylphenyl)sulfonylphenol
CID 134285490
(2,5-dimethylphenyl)-methylidene-(3-methylphenyl)-oxo-λ6-sulfane
CID 143136694
methyl-(3-methylphenyl)sulfonylazanide
CID 59280538
3-methylbenzenethiol;trifluoromethanesulfonic acid
CID 171924190

Frequently Asked Questions

What is the IUPAC name of methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane?
The IUPAC name of methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane (CID 123408730) is methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane.
What is the SMILES notation for methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane?
The canonical SMILES for methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane is C=S(=O)(c1cccc(C)c1)C(F)(F)F.
What is the InChIKey of methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane?
The InChIKey is HLKGFHRFWTUBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3OS/c1-7-4-3-5-8(6-7)14(2,13)9(10,11)12/h3-6H,2H2,1H3.
What are the key properties of methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane?
methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane has a molecular weight of 222.23 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane is sourced from PubChem (CID 123408730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).