1-(3,3,3-trifluoropropylsulfanyl)propyl acetate

C8H13F3O2S — CID 174648385

IUPAC1-(3,3,3-trifluoropropylsulfanyl)propyl acetate
SMILESCCC(OC(C)=O)SCCC(F)(F)F
InChIInChI=1S/C8H13F3O2S/c1-3-7(13-6(2)12)14-5-4-8(9,10)11/h7H,3-5H2,1-2H3
InChIKeyARXVPLRHQVRJQJ-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.97
Rot. Bonds5

About 1-(3,3,3-trifluoropropylsulfanyl)propyl acetate

1-(3,3,3-trifluoropropylsulfanyl)propyl acetate (PubChem CID 174648385) has the molecular formula C8H13F3O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropylsulfanyl)propyl acetate.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropylsulfanyl)propyl acetate
PubChem CID174648385
Molecular FormulaC8H13F3O2S
Molecular Weight230.25 g/mol
Exact Mass230.06
IUPAC Name1-(3,3,3-trifluoropropylsulfanyl)propyl acetate
SMILESCCC(OC(C)=O)SCCC(F)(F)F
InChIInChI=1S/C8H13F3O2S/c1-3-7(13-6(2)12)14-5-4-8(9,10)11/h7H,3-5H2,1-2H3
InChIKeyARXVPLRHQVRJQJ-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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Related Compounds

1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate
CID 174722104
1-(5,5-difluoroheptylsulfanyl)propyl acetate
CID 174660181
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
2-(3,3,3-trifluoropropylsulfanyl)butyl butanoate
CID 174660163
2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride
CID 119083017
tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 87341099
ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine
CID 142842254
(1-amino-4-fluoro-4-methylpentyl) acetate
CID 118005606
1-methylsulfanylhexyl acetate
CID 135365333
3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one
CID 149114843
(1-acetyloxy-2-formylbutyl) acetate
CID 87820245
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropylsulfanyl)propyl acetate?
The IUPAC name of 1-(3,3,3-trifluoropropylsulfanyl)propyl acetate (CID 174648385) is 1-(3,3,3-trifluoropropylsulfanyl)propyl acetate.
What is the SMILES notation for 1-(3,3,3-trifluoropropylsulfanyl)propyl acetate?
The canonical SMILES for 1-(3,3,3-trifluoropropylsulfanyl)propyl acetate is CCC(OC(C)=O)SCCC(F)(F)F.
What is the InChIKey of 1-(3,3,3-trifluoropropylsulfanyl)propyl acetate?
The InChIKey is ARXVPLRHQVRJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2S/c1-3-7(13-6(2)12)14-5-4-8(9,10)11/h7H,3-5H2,1-2H3.
What are the key properties of 1-(3,3,3-trifluoropropylsulfanyl)propyl acetate?
1-(3,3,3-trifluoropropylsulfanyl)propyl 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 1-(3,3,3-trifluoropropylsulfanyl)propyl acetate is sourced from PubChem (CID 174648385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).