[3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol

C18H16F4O2S2 — CID 90344355

IUPAC[3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol
SMILESOC(c1cccc(OC(F)F)c1)C1(c2cc(F)cc(F)c2)SCCCS1
InChIInChI=1S/C18H16F4O2S2/c19-13-8-12(9-14(20)10-13)18(25-5-2-6-26-18)16(23)11-3-1-4-15(7-11)24-17(21)22/h1,3-4,7-10,16-17,23H,2,5-6H2
InChIKeyWRKJCTJFHYLTST-UHFFFAOYSA-N
MW404.45 g/mol
LogP5.32
Rot. Bonds5

About [3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol

[3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol (PubChem CID 90344355) has the molecular formula C18H16F4O2S2 and a molecular weight of 404.45 g/mol. Its IUPAC name is [3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol.

Molecular Properties

Compound Name[3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol
PubChem CID90344355
Molecular FormulaC18H16F4O2S2
Molecular Weight404.45 g/mol
Exact Mass404.05
IUPAC Name[3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol
SMILESOC(c1cccc(OC(F)F)c1)C1(c2cc(F)cc(F)c2)SCCCS1
InChIInChI=1S/C18H16F4O2S2/c19-13-8-12(9-14(20)10-13)18(25-5-2-6-26-18)16(23)11-3-1-4-15(7-11)24-17(21)22/h1,3-4,7-10,16-17,23H,2,5-6H2
InChIKeyWRKJCTJFHYLTST-UHFFFAOYSA-N
XLogP5.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol?
The IUPAC name of [3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol (CID 90344355) is [3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol.
What is the SMILES notation for [3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol?
The canonical SMILES for [3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol is OC(c1cccc(OC(F)F)c1)C1(c2cc(F)cc(F)c2)SCCCS1.
What is the InChIKey of [3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol?
The InChIKey is WRKJCTJFHYLTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4O2S2/c19-13-8-12(9-14(20)10-13)18(25-5-2-6-26-18)16(23)11-3-1-4-15(7-11)24-17(21)22/h1,3-4,7-10,16-17,23H,2,5-6H2.
What are the key properties of [3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol?
[3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol has a molecular weight of 404.45 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)phenyl]-[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]methanol is sourced from PubChem (CID 90344355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).