1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one

C12H21FO3S — CID 173393244

IUPAC1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one
SMILESCCCCCCS(=O)C(F)=CCOCC(C)=O
InChIInChI=1S/C12H21FO3S/c1-3-4-5-6-9-17(15)12(13)7-8-16-10-11(2)14/h7H,3-6,8-10H2,1-2H3
InChIKeyUHCPQAZKYOSZJI-UHFFFAOYSA-N
MW264.36 g/mol
LogP2.73
Rot. Bonds10

About 1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one

1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one (PubChem CID 173393244) has the molecular formula C12H21FO3S and a molecular weight of 264.36 g/mol. Its IUPAC name is 1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one.

Molecular Properties

Compound Name1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one
PubChem CID173393244
Molecular FormulaC12H21FO3S
Molecular Weight264.36 g/mol
Exact Mass264.12
IUPAC Name1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one
SMILESCCCCCCS(=O)C(F)=CCOCC(C)=O
InChIInChI=1S/C12H21FO3S/c1-3-4-5-6-9-17(15)12(13)7-8-16-10-11(2)14/h7H,3-6,8-10H2,1-2H3
InChIKeyUHCPQAZKYOSZJI-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.73
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

[(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate
CID 14821671
[(E)-3-octylsulfinylbut-2-enyl] acetate
CID 14821676
3-octylsulfinylbut-2-enyl acetate
CID 57319580
1-hexadecoxypropan-2-one
CID 15701879
1-hex-2-enoxypropan-2-one
CID 90766135
methyl 4-heptoxy-2-methylbut-2-enoate
CID 77074766
1-(2-oxopropoxy)decan-4-one
CID 158938156
1-methylsulfinylicosane
CID 53482744
1-methylsulfinylpentadecane
CID 15553502
heptadecane;hypofluorous acid
CID 158426244
pentadecane-1-sulfinic acid
CID 20739365
(E)-1-nitro-1-pentylsulfinylhept-1-ene
CID 87675572

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one?
The IUPAC name of 1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one (CID 173393244) is 1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one.
What is the SMILES notation for 1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one?
The canonical SMILES for 1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one is CCCCCCS(=O)C(F)=CCOCC(C)=O.
What is the InChIKey of 1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one?
The InChIKey is UHCPQAZKYOSZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO3S/c1-3-4-5-6-9-17(15)12(13)7-8-16-10-11(2)14/h7H,3-6,8-10H2,1-2H3.
What are the key properties of 1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one?
1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one has a molecular weight of 264.36 g/mol, XLogP of 2.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one is sourced from PubChem (CID 173393244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).