methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate

C10H17F3O2S — CID 87340204

IUPACmethyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCC(F)(F)F
InChIInChI=1S/C10H17F3O2S/c1-7(2)6-8(9(14)15-3)16-5-4-10(11,12)13/h7-8H,4-6H2,1-3H3
InChIKeyDUTOQBRZCZYAMF-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.26
Rot. Bonds6

About methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate

methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate (PubChem CID 87340204) has the molecular formula C10H17F3O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
PubChem CID87340204
Molecular FormulaC10H17F3O2S
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Namemethyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCC(F)(F)F
InChIInChI=1S/C10H17F3O2S/c1-7(2)6-8(9(14)15-3)16-5-4-10(11,12)13/h7-8H,4-6H2,1-3H3
InChIKeyDUTOQBRZCZYAMF-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate (CID 87340204) is methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate is COC(=O)C(CC(C)C)SCCC(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The InChIKey is DUTOQBRZCZYAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2S/c1-7(2)6-8(9(14)15-3)16-5-4-10(11,12)13/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate has a molecular weight of 258.30 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate is sourced from PubChem (CID 87340204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).