sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate

C9H14F2O5S — CID 165069050

IUPACsulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate
SMILESCC(=O)OC(CCC(=O)OS)COC(C)(F)F
InChIInChI=1S/C9H14F2O5S/c1-6(12)15-7(3-4-8(13)16-17)5-14-9(2,10)11/h7,17H,3-5H2,1-2H3
InChIKeySLJBCFLBWJACCN-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.72
Rot. Bonds7

About sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate

sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate (PubChem CID 165069050) has the molecular formula C9H14F2O5S and a molecular weight of 272.27 g/mol. Its IUPAC name is sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate.

Molecular Properties

Compound Namesulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate
PubChem CID165069050
Molecular FormulaC9H14F2O5S
Molecular Weight272.27 g/mol
Exact Mass272.05
IUPAC Namesulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate
SMILESCC(=O)OC(CCC(=O)OS)COC(C)(F)F
InChIInChI=1S/C9H14F2O5S/c1-6(12)15-7(3-4-8(13)16-17)5-14-9(2,10)11/h7,17H,3-5H2,1-2H3
InChIKeySLJBCFLBWJACCN-UHFFFAOYSA-N
XLogP1.72
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-acetyloxy-5-(difluoromethoxy)pentanoic acid
CID 156522749
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
bis(sulfanyl) butanedioate;gadolinium
CID 88618460
[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate
CID 118586406
(313C)heptan-4-yl acetate
CID 117065532
(4S)-4-acetyloxyheptanoic acid
CID 166058872
1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate
CID 146641183
(14-iodo-2-oxotetradecan-5-yl) acetate
CID 46217136
(1-amino-4-fluoro-4-methylpentyl) acetate
CID 118005606
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] acetate
CID 87499609
[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate
CID 11805240
bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate
CID 102118591

Frequently Asked Questions

What is the IUPAC name of sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate?
The IUPAC name of sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate (CID 165069050) is sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate.
What is the SMILES notation for sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate?
The canonical SMILES for sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate is CC(=O)OC(CCC(=O)OS)COC(C)(F)F.
What is the InChIKey of sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate?
The InChIKey is SLJBCFLBWJACCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O5S/c1-6(12)15-7(3-4-8(13)16-17)5-14-9(2,10)11/h7,17H,3-5H2,1-2H3.
What are the key properties of sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate?
sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate has a molecular weight of 272.27 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate is sourced from PubChem (CID 165069050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).