4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one

C10H8F2O3S — CID 11379595

IUPAC4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(C(F)(F)Sc2ccccc2)O1
InChIInChI=1S/C10H8F2O3S/c11-10(12,8-6-14-9(13)15-8)16-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyFLMRSWWIEBNPSB-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.91
Rot. Bonds3

About 4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one

4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one (PubChem CID 11379595) has the molecular formula C10H8F2O3S and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one
PubChem CID11379595
Molecular FormulaC10H8F2O3S
Molecular Weight246.23 g/mol
Exact Mass246.02
IUPAC Name4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(C(F)(F)Sc2ccccc2)O1
InChIInChI=1S/C10H8F2O3S/c11-10(12,8-6-14-9(13)15-8)16-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyFLMRSWWIEBNPSB-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
4-[Fluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one
CID 11276240
[1,1,2-Trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene
CID 134920795
4-Phenylthiomethyl-1,3-dioxolan-2-one
CID 11195172
4-Phenylsulfanyl-[1,3]dioxolan-2-one
CID 11287057
Propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate
CID 15152845
4-Fluoro-4-phenylsulfanyl-1,3-dioxolan-2-one
CID 11367875
4-(4-Fluorophenyl)thiomethyl-1,3-dioxol-2-one
CID 14275575
Methyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
CID 18350147
Ethyl (1-phenylthiolan-1-ium-3-yl) carbonate;trifluoromethanesulfonate
CID 18350166
(1-Phenylthiolan-1-ium-3-yl) propan-2-yl carbonate;trifluoromethanesulfonate
CID 18350243
(1-Phenylthiolan-1-ium-3-yl) propyl carbonate;trifluoromethanesulfonate
CID 18350304

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one (CID 11379595) is 4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one is O=C1OCC(C(F)(F)Sc2ccccc2)O1.
What is the InChIKey of 4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one?
The InChIKey is FLMRSWWIEBNPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O3S/c11-10(12,8-6-14-9(13)15-8)16-7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of 4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one?
4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one has a molecular weight of 246.23 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(phenylsulfanyl)methyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 11379595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).