2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate

C11H19F3O2S — CID 174721881

IUPAC2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)SCCCCCC(F)(F)F
InChIInChI=1S/C11H19F3O2S/c1-9(15)16-10(2,3)17-8-6-4-5-7-11(12,13)14/h4-8H2,1-3H3
InChIKeyHUWQWRPMUBECHY-UHFFFAOYSA-N
MW272.33 g/mol
LogP4.14
Rot. Bonds7

About 2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate

2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate (PubChem CID 174721881) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate
PubChem CID174721881
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Name2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)SCCCCCC(F)(F)F
InChIInChI=1S/C11H19F3O2S/c1-9(15)16-10(2,3)17-8-6-4-5-7-11(12,13)14/h4-8H2,1-3H3
InChIKeyHUWQWRPMUBECHY-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate?
The IUPAC name of 2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate (CID 174721881) is 2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate.
What is the SMILES notation for 2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate?
The canonical SMILES for 2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate is CC(=O)OC(C)(C)SCCCCCC(F)(F)F.
What is the InChIKey of 2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate?
The InChIKey is HUWQWRPMUBECHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-9(15)16-10(2,3)17-8-6-4-5-7-11(12,13)14/h4-8H2,1-3H3.
What are the key properties of 2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate?
2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate has a molecular weight of 272.33 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate is sourced from PubChem (CID 174721881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).