2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane

C17H16F2O2S — CID 18786432

IUPAC2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane
SMILESCC1(c2ccc(-c3ccc(SC(F)F)cc3)cc2)OCCO1
InChIInChI=1S/C17H16F2O2S/c1-17(20-10-11-21-17)14-6-2-12(3-7-14)13-4-8-15(9-5-13)22-16(18)19/h2-9,16H,10-11H2,1H3
InChIKeyWAGBOWJMPWUDCO-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.89
Rot. Bonds4

About 2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane

2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane (PubChem CID 18786432) has the molecular formula C17H16F2O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane
PubChem CID18786432
Molecular FormulaC17H16F2O2S
Molecular Weight322.38 g/mol
Exact Mass322.08
IUPAC Name2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane
SMILESCC1(c2ccc(-c3ccc(SC(F)F)cc3)cc2)OCCO1
InChIInChI=1S/C17H16F2O2S/c1-17(20-10-11-21-17)14-6-2-12(3-7-14)13-4-8-15(9-5-13)22-16(18)19/h2-9,16H,10-11H2,1H3
InChIKeyWAGBOWJMPWUDCO-UHFFFAOYSA-N
XLogP4.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-Methylsulfonylphenyl)phenyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72206354
(5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane
CID 134932226
(2R,3R,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]oxolane
CID 139047866
2-Phenyl-2-{1,1,2-trifluoro-2-[(p-tolyl)sulfanyl]ethyl}-1,3-dioxolane
CID 172052528
(4R,5R)-2,2-dimethyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 10644092
(2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol
CID 54110162
(2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane
CID 57295086
1-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-propan-2-ylsulfanylbenzene
CID 59460164
2-[1,1,1,3,3,3-Hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane
CID 59460170
1-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methylsulfanylbenzene
CID 89031037
2-[1,1,1,3,3,3-Hexafluoro-2-(4-methylsulfanylphenyl)propan-2-yl]oxyoxane
CID 89249980
3-(3,4-Difluorophenyl)-5-methylidene-2-(4-methylsulfonylphenyl)oxolane
CID 89342878

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane (CID 18786432) is 2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane is CC1(c2ccc(-c3ccc(SC(F)F)cc3)cc2)OCCO1.
What is the InChIKey of 2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane?
The InChIKey is WAGBOWJMPWUDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2S/c1-17(20-10-11-21-17)14-6-2-12(3-7-14)13-4-8-15(9-5-13)22-16(18)19/h2-9,16H,10-11H2,1H3.
What are the key properties of 2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane?
2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane has a molecular weight of 322.38 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 18786432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).