methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate

C10H9F3O2S — CID 91880964

IUPACmethyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(SC)cccc1C(F)(F)F
InChIInChI=1S/C10H9F3O2S/c1-15-9(14)8-6(10(11,12)13)4-3-5-7(8)16-2/h3-5H,1-2H3
InChIKeyYUHWZVMZHBTIDQ-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.21
Rot. Bonds2

About methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate

methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate (PubChem CID 91880964) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
PubChem CID91880964
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Namemethyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(SC)cccc1C(F)(F)F
InChIInChI=1S/C10H9F3O2S/c1-15-9(14)8-6(10(11,12)13)4-3-5-7(8)16-2/h3-5H,1-2H3
InChIKeyYUHWZVMZHBTIDQ-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543
methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735
2-methoxycarbonyl-3-methylsulfanylbenzoic acid
CID 91880800
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
methyl 2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134623083
1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one
CID 134615723
methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate
CID 105485565
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate (CID 91880964) is methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate is COC(=O)c1c(SC)cccc1C(F)(F)F.
What is the InChIKey of methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate?
The InChIKey is YUHWZVMZHBTIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-15-9(14)8-6(10(11,12)13)4-3-5-7(8)16-2/h3-5H,1-2H3.
What are the key properties of methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate?
methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate has a molecular weight of 250.24 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 91880964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).