methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate

C6H9F3O2S — CID 87203282

IUPACmethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate
SMILESCOC(=O)CC(SC)C(F)(F)F
InChIInChI=1S/C6H9F3O2S/c1-11-5(10)3-4(12-2)6(7,8)9/h4H,3H2,1-2H3
InChIKeyXMFGZYQVURWXAZ-UHFFFAOYSA-N
MW202.20 g/mol
LogP1.84
Rot. Bonds3

About methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate

methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate (PubChem CID 87203282) has the molecular formula C6H9F3O2S and a molecular weight of 202.20 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate
PubChem CID87203282
Molecular FormulaC6H9F3O2S
Molecular Weight202.20 g/mol
Exact Mass202.03
IUPAC Namemethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate
SMILESCOC(=O)CC(SC)C(F)(F)F
InChIInChI=1S/C6H9F3O2S/c1-11-5(10)3-4(12-2)6(7,8)9/h4H,3H2,1-2H3
InChIKeyXMFGZYQVURWXAZ-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate (CID 87203282) is methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate is COC(=O)CC(SC)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate?
The InChIKey is XMFGZYQVURWXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2S/c1-11-5(10)3-4(12-2)6(7,8)9/h4H,3H2,1-2H3.
What are the key properties of methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate?
methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate has a molecular weight of 202.20 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate is sourced from PubChem (CID 87203282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).