methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate

C10H11F3O2S — CID 88882506

IUPACmethyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1CC=C(C)C(C(F)(F)F)=C1S
InChIInChI=1S/C10H11F3O2S/c1-5-3-4-6(9(14)15-2)8(16)7(5)10(11,12)13/h3,6,16H,4H2,1-2H3
InChIKeyLHEUQPDSMXXAQK-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.87
Rot. Bonds1

About methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate

methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 88882506) has the molecular formula C10H11F3O2S and a molecular weight of 252.26 g/mol. Its IUPAC name is methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID88882506
Molecular FormulaC10H11F3O2S
Molecular Weight252.26 g/mol
Exact Mass252.04
IUPAC Namemethyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1CC=C(C)C(C(F)(F)F)=C1S
InChIInChI=1S/C10H11F3O2S/c1-5-3-4-6(9(14)15-2)8(16)7(5)10(11,12)13/h3,6,16H,4H2,1-2H3
InChIKeyLHEUQPDSMXXAQK-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate (CID 88882506) is methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate is COC(=O)C1CC=C(C)C(C(F)(F)F)=C1S.
What is the InChIKey of methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is LHEUQPDSMXXAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2S/c1-5-3-4-6(9(14)15-2)8(16)7(5)10(11,12)13/h3,6,16H,4H2,1-2H3.
What are the key properties of methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 252.26 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 88882506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).