(3-butylsulfanyl-3-fluoroprop-2-enyl) acetate

C9H15FO2S — CID 54449645

IUPAC(3-butylsulfanyl-3-fluoroprop-2-enyl) acetate
SMILESCCCCSC(F)=CCOC(C)=O
InChIInChI=1S/C9H15FO2S/c1-3-4-7-13-9(10)5-6-12-8(2)11/h5H,3-4,6-7H2,1-2H3
InChIKeyWUABZIDAROUXNH-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.89
Rot. Bonds6

About (3-butylsulfanyl-3-fluoroprop-2-enyl) acetate

(3-butylsulfanyl-3-fluoroprop-2-enyl) acetate (PubChem CID 54449645) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is (3-butylsulfanyl-3-fluoroprop-2-enyl) acetate.

Molecular Properties

Compound Name(3-butylsulfanyl-3-fluoroprop-2-enyl) acetate
PubChem CID54449645
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Name(3-butylsulfanyl-3-fluoroprop-2-enyl) acetate
SMILESCCCCSC(F)=CCOC(C)=O
InChIInChI=1S/C9H15FO2S/c1-3-4-7-13-9(10)5-6-12-8(2)11/h5H,3-4,6-7H2,1-2H3
InChIKeyWUABZIDAROUXNH-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-fluoro-3-(2-phenylethylsulfanyl)prop-2-enyl] acetate
CID 70378190
[(E)-3-methylundec-2-enyl] acetate
CID 161431126
[(E)-3-(acetyloxymethyl)dec-2-enyl] acetate
CID 11086836
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
3-methylbut-2-enyl acetate
CID 87304509
[(E)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 15254391
[(E)-3-hexylsulfanylprop-2-enyl] acetate
CID 14821665
[(E)-3-octylsulfinylbut-2-enyl] acetate
CID 14821676
[(E)-4-acetyloxy-3-tributylstannylbut-2-enyl] acetate
CID 13468497
3-octylsulfinylbut-2-enyl acetate
CID 57319580
[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate
CID 102140931
ethyl acetate;decakis(hexane)
CID 173035239

Frequently Asked Questions

What is the IUPAC name of (3-butylsulfanyl-3-fluoroprop-2-enyl) acetate?
The IUPAC name of (3-butylsulfanyl-3-fluoroprop-2-enyl) acetate (CID 54449645) is (3-butylsulfanyl-3-fluoroprop-2-enyl) acetate.
What is the SMILES notation for (3-butylsulfanyl-3-fluoroprop-2-enyl) acetate?
The canonical SMILES for (3-butylsulfanyl-3-fluoroprop-2-enyl) acetate is CCCCSC(F)=CCOC(C)=O.
What is the InChIKey of (3-butylsulfanyl-3-fluoroprop-2-enyl) acetate?
The InChIKey is WUABZIDAROUXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2S/c1-3-4-7-13-9(10)5-6-12-8(2)11/h5H,3-4,6-7H2,1-2H3.
What are the key properties of (3-butylsulfanyl-3-fluoroprop-2-enyl) acetate?
(3-butylsulfanyl-3-fluoroprop-2-enyl) acetate has a molecular weight of 206.28 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfanyl-3-fluoroprop-2-enyl) acetate is sourced from PubChem (CID 54449645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).