(3,3,3-trifluoro-1-propylsulfanylpropyl) acetate

C8H13F3O2S — CID 10799463

IUPAC(3,3,3-trifluoro-1-propylsulfanylpropyl) acetate
SMILESCCCSC(CC(F)(F)F)OC(C)=O
InChIInChI=1S/C8H13F3O2S/c1-3-4-14-7(13-6(2)12)5-8(9,10)11/h7H,3-5H2,1-2H3
InChIKeyLPFUBVOLDGXPFE-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.97
Rot. Bonds5

About (3,3,3-trifluoro-1-propylsulfanylpropyl) acetate

(3,3,3-trifluoro-1-propylsulfanylpropyl) acetate (PubChem CID 10799463) has the molecular formula C8H13F3O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is (3,3,3-trifluoro-1-propylsulfanylpropyl) acetate.

Molecular Properties

Compound Name(3,3,3-trifluoro-1-propylsulfanylpropyl) acetate
PubChem CID10799463
Molecular FormulaC8H13F3O2S
Molecular Weight230.25 g/mol
Exact Mass230.06
IUPAC Name(3,3,3-trifluoro-1-propylsulfanylpropyl) acetate
SMILESCCCSC(CC(F)(F)F)OC(C)=O
InChIInChI=1S/C8H13F3O2S/c1-3-4-14-7(13-6(2)12)5-8(9,10)11/h7H,3-5H2,1-2H3
InChIKeyLPFUBVOLDGXPFE-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-1-propylsulfanylpropyl) acetate?
The IUPAC name of (3,3,3-trifluoro-1-propylsulfanylpropyl) acetate (CID 10799463) is (3,3,3-trifluoro-1-propylsulfanylpropyl) acetate.
What is the SMILES notation for (3,3,3-trifluoro-1-propylsulfanylpropyl) acetate?
The canonical SMILES for (3,3,3-trifluoro-1-propylsulfanylpropyl) acetate is CCCSC(CC(F)(F)F)OC(C)=O.
What is the InChIKey of (3,3,3-trifluoro-1-propylsulfanylpropyl) acetate?
The InChIKey is LPFUBVOLDGXPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2S/c1-3-4-14-7(13-6(2)12)5-8(9,10)11/h7H,3-5H2,1-2H3.
What are the key properties of (3,3,3-trifluoro-1-propylsulfanylpropyl) acetate?
(3,3,3-trifluoro-1-propylsulfanylpropyl) acetate has a molecular weight of 230.25 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-1-propylsulfanylpropyl) acetate is sourced from PubChem (CID 10799463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).