2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one

C20H21FO3S — CID 77389777

IUPAC2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one
SMILESCC(C)(C)C1OC(=O)C(CSc2ccc(F)cc2)(c2ccccc2)O1
InChIInChI=1S/C20H21FO3S/c1-19(2,3)18-23-17(22)20(24-18,14-7-5-4-6-8-14)13-25-16-11-9-15(21)10-12-16/h4-12,18H,13H2,1-3H3
InChIKeyXGSLKPIZKKPVNA-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.76
Rot. Bonds4

About 2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one

2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one (PubChem CID 77389777) has the molecular formula C20H21FO3S and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one
PubChem CID77389777
Molecular FormulaC20H21FO3S
Molecular Weight360.45 g/mol
Exact Mass360.12
IUPAC Name2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one
SMILESCC(C)(C)C1OC(=O)C(CSc2ccc(F)cc2)(c2ccccc2)O1
InChIInChI=1S/C20H21FO3S/c1-19(2,3)18-23-17(22)20(24-18,14-7-5-4-6-8-14)13-25-16-11-9-15(21)10-12-16/h4-12,18H,13H2,1-3H3
InChIKeyXGSLKPIZKKPVNA-UHFFFAOYSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139191000
2-Phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
CID 22321028
(5R)-2-tert-butyl-5-[(1S)-3,3-difluorocyclohexyl]-5-phenyl-1,3-dioxolan-4-one
CID 67537909
(5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclohexyl]-5-phenyl-1,3-dioxolan-4-one
CID 67538258
4-[[(2S,4R)-2-tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile
CID 68022862
(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one
CID 68022938
4-[[2-Tert-butyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-1,3-dioxolan-4-yl]methyl]benzonitrile
CID 77389753
(2R,5R)-2-tert-butyl-5-cyclohexyl-5-phenyl-1,3-dioxolan-4-one
CID 10542412
(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one
CID 101465854
4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate
CID 162417464
[(2S)-4-phenylsulfanylbutan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10092269
[(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10411656

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one?
The IUPAC name of 2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one (CID 77389777) is 2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one.
What is the SMILES notation for 2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one?
The canonical SMILES for 2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one is CC(C)(C)C1OC(=O)C(CSc2ccc(F)cc2)(c2ccccc2)O1.
What is the InChIKey of 2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one?
The InChIKey is XGSLKPIZKKPVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO3S/c1-19(2,3)18-23-17(22)20(24-18,14-7-5-4-6-8-14)13-25-16-11-9-15(21)10-12-16/h4-12,18H,13H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one?
2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one has a molecular weight of 360.45 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one is sourced from PubChem (CID 77389777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).