3,3,3-trifluoropropylsulfanyl 2-methylhexanoate

C10H17F3O2S — CID 174680562

IUPAC3,3,3-trifluoropropylsulfanyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OSCCC(F)(F)F
InChIInChI=1S/C10H17F3O2S/c1-3-4-5-8(2)9(14)15-16-7-6-10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyWNJHJHALWSHSRG-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.96
Rot. Bonds7

About 3,3,3-trifluoropropylsulfanyl 2-methylhexanoate

3,3,3-trifluoropropylsulfanyl 2-methylhexanoate (PubChem CID 174680562) has the molecular formula C10H17F3O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3,3,3-trifluoropropylsulfanyl 2-methylhexanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropylsulfanyl 2-methylhexanoate
PubChem CID174680562
Molecular FormulaC10H17F3O2S
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Name3,3,3-trifluoropropylsulfanyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OSCCC(F)(F)F
InChIInChI=1S/C10H17F3O2S/c1-3-4-5-8(2)9(14)15-16-7-6-10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyWNJHJHALWSHSRG-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropylsulfanyl 2-methylhexanoate?
The IUPAC name of 3,3,3-trifluoropropylsulfanyl 2-methylhexanoate (CID 174680562) is 3,3,3-trifluoropropylsulfanyl 2-methylhexanoate.
What is the SMILES notation for 3,3,3-trifluoropropylsulfanyl 2-methylhexanoate?
The canonical SMILES for 3,3,3-trifluoropropylsulfanyl 2-methylhexanoate is CCCCC(C)C(=O)OSCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropylsulfanyl 2-methylhexanoate?
The InChIKey is WNJHJHALWSHSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2S/c1-3-4-5-8(2)9(14)15-16-7-6-10(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of 3,3,3-trifluoropropylsulfanyl 2-methylhexanoate?
3,3,3-trifluoropropylsulfanyl 2-methylhexanoate has a molecular weight of 258.30 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropylsulfanyl 2-methylhexanoate is sourced from PubChem (CID 174680562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).