(3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate

C10H9F3O2S — CID 91721379

IUPAC(3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate
SMILESCSc1ccc(OC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C10H9F3O2S/c1-6-5-7(3-4-8(6)16-2)15-9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyAISLOAKUODQWKR-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.18
Rot. Bonds2

About (3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate

(3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate (PubChem CID 91721379) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is (3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate
PubChem CID91721379
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name(3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate
SMILESCSc1ccc(OC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C10H9F3O2S/c1-6-5-7(3-4-8(6)16-2)15-9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyAISLOAKUODQWKR-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-4-(methylthio)anisole
CID 597806
3-Methylphenyl trifluoroacetate
CID 563314
3-(Trifluoromethyl)phenyl acetate
CID 2778206
(4-Methylsulfanylphenyl) acetate
CID 314901
1-(2,2-Difluoroethoxy)-2-(propylthio)-3-(trifluoromethyl)benzene
CID 16655534
[3-(Trifluoromethyl)phenyl] 2,2-dimethylpropanoate
CID 58709495
(3-methyl-4-methylsulfanylphenyl) N,N-dimethylcarbamate
CID 14054370
3-Ethylphenol, O-trifluoroacetyl-
CID 14345169
4-(Methylmercapto)phenol, trifluoroacetate
CID 91716597
4-(Trifluoromethylthio)phenyl acetate
CID 118167876
Ethyl 4-(methylthio)benzoate
CID 131635477
(3-Methylphenyl) 2,2-difluoroacetate
CID 130767148

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate (CID 91721379) is (3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate is CSc1ccc(OC(=O)C(F)(F)F)cc1C.
What is the InChIKey of (3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is AISLOAKUODQWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-6-5-7(3-4-8(6)16-2)15-9(14)10(11,12)13/h3-5H,1-2H3.
What are the key properties of (3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate?
(3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 250.24 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-methylsulfanylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91721379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).