2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate

C9H15F3O2S — CID 123308877

IUPAC2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate
SMILESCC(C)COC(=O)CSCCC(F)(F)F
InChIInChI=1S/C9H15F3O2S/c1-7(2)5-14-8(13)6-15-4-3-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyIVBOXLUXCBPYTI-UHFFFAOYSA-N
MW244.28 g/mol
LogP2.87
Rot. Bonds6

About 2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate

2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate (PubChem CID 123308877) has the molecular formula C9H15F3O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate
PubChem CID123308877
Molecular FormulaC9H15F3O2S
Molecular Weight244.28 g/mol
Exact Mass244.07
IUPAC Name2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate
SMILESCC(C)COC(=O)CSCCC(F)(F)F
InChIInChI=1S/C9H15F3O2S/c1-7(2)5-14-8(13)6-15-4-3-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyIVBOXLUXCBPYTI-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate
CID 123992101
2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate
CID 82531441
2-methylpropyl 3-fluoropropanoate
CID 140916120
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
CID 123894858
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
tert-butyl (3S)-3-methyl-4-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 157077768
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458
2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate
CID 174660163
ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 64553138
2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride
CID 119083017
2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate
CID 174648418

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate?
The IUPAC name of 2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate (CID 123308877) is 2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate?
The canonical SMILES for 2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate is CC(C)COC(=O)CSCCC(F)(F)F.
What is the InChIKey of 2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate?
The InChIKey is IVBOXLUXCBPYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2S/c1-7(2)5-14-8(13)6-15-4-3-9(10,11)12/h7H,3-6H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate?
2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate has a molecular weight of 244.28 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate is sourced from PubChem (CID 123308877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).