(4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate

C14H15FO4S — CID 23237128

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate
SMILESCC1(C)COC(=O)C1OC(=O)C(F)Sc1ccccc1
InChIInChI=1S/C14H15FO4S/c1-14(2)8-18-12(16)10(14)19-13(17)11(15)20-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3
InChIKeyQWVFOHKBOPIWGS-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.57
Rot. Bonds4

About (4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate

(4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate (PubChem CID 23237128) has the molecular formula C14H15FO4S and a molecular weight of 298.33 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate
PubChem CID23237128
Molecular FormulaC14H15FO4S
Molecular Weight298.33 g/mol
Exact Mass298.07
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate
SMILESCC1(C)COC(=O)C1OC(=O)C(F)Sc1ccccc1
InChIInChI=1S/C14H15FO4S/c1-14(2)8-18-12(16)10(14)19-13(17)11(15)20-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3
InChIKeyQWVFOHKBOPIWGS-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-4-phenylsulfanyl-2-(trifluoromethyl)oxetane-2-carboxylate
CID 135040659
1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
[2-[(2-Fluorophenyl)sulfanylmethyl]oxolan-3-yl] acetate
CID 17906745
Tert-butyl 2-[3-(4-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
CID 141351717
Tert-butyl 2-[3-(2-fluorophenyl)sulfanyl-4-oxobutoxy]acetate
CID 141351718
3,3-Dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10082845
ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
CID 11013190
(3,3-Dimethyl-2-oxo-1-phenylsulfanylbutyl) acetate
CID 176425814
[(2S)-3,3-dimethyl-1-oxo-1-phenylsulfanylbutan-2-yl] acetate
CID 176425815
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-fluoro-2-phenylsulfanylacetate
CID 10979413
3-(2-Fluorophenyl)sulfanyl-5-methyloxolan-2-one
CID 53519897
2-Ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid
CID 63099096

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate (CID 23237128) is (4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate is CC1(C)COC(=O)C1OC(=O)C(F)Sc1ccccc1.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate?
The InChIKey is QWVFOHKBOPIWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO4S/c1-14(2)8-18-12(16)10(14)19-13(17)11(15)20-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate?
(4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate has a molecular weight of 298.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) 2-fluoro-2-phenylsulfanylacetate is sourced from PubChem (CID 23237128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).