2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane

C15H18F4OS2 — CID 18344122

IUPAC2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane
SMILESCCCOC1CSC(C(F)(F)Cc2ccc(F)c(F)c2)SC1
InChIInChI=1S/C15H18F4OS2/c1-2-5-20-11-8-21-14(22-9-11)15(18,19)7-10-3-4-12(16)13(17)6-10/h3-4,6,11,14H,2,5,7-9H2,1H3
InChIKeyXXRTXBHUCKRFDR-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.74
Rot. Bonds6

About 2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane

2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane (PubChem CID 18344122) has the molecular formula C15H18F4OS2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane
PubChem CID18344122
Molecular FormulaC15H18F4OS2
Molecular Weight354.43 g/mol
Exact Mass354.07
IUPAC Name2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane
SMILESCCCOC1CSC(C(F)(F)Cc2ccc(F)c(F)c2)SC1
InChIInChI=1S/C15H18F4OS2/c1-2-5-20-11-8-21-14(22-9-11)15(18,19)7-10-3-4-12(16)13(17)6-10/h3-4,6,11,14H,2,5,7-9H2,1H3
InChIKeyXXRTXBHUCKRFDR-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene
CID 10660077
2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane
CID 20692873
2-[2-(2,4-Difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane
CID 73696999
2-[4-[4-(2,2-Difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane
CID 122500566
1-[13-(2-Ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene
CID 162744348
1-Fluoro-4-[2-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]benzene
CID 163542733
1-[11-(3-Propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene
CID 170688782
1-Fluoro-2-[13-(2-propan-2-yloxyethylsulfanyl)tridec-1-ynyl]benzene
CID 170688790
1-Fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene
CID 170688914
1-Fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene
CID 170688942
1-[11-(3-Propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene
CID 170688963
1,3,5-Trifluoro-2-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]benzene
CID 170688979

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane (CID 18344122) is 2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane is CCCOC1CSC(C(F)(F)Cc2ccc(F)c(F)c2)SC1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane?
The InChIKey is XXRTXBHUCKRFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4OS2/c1-2-5-20-11-8-21-14(22-9-11)15(18,19)7-10-3-4-12(16)13(17)6-10/h3-4,6,11,14H,2,5,7-9H2,1H3.
What are the key properties of 2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane?
2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane has a molecular weight of 354.43 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane is sourced from PubChem (CID 18344122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).