1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol

C35H34F4O3S2 — CID 159604187

IUPAC1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)C(=O)c2cc(F)cc(F)c2)c1.Cc1cc(C)cc(C(O)C2(c3cc(F)cc(F)c3)SCCCS2)c1
InChIInChI=1S/C19H20F2OS2.C16H14F2O2/c1-12-6-13(2)8-14(7-12)18(22)19(23-4-3-5-24-19)15-9-16(20)11-17(21)10-15;1-9-3-10(2)5-11(4-9)15(19)16(20)12-6-13(17)8-14(18)7-12/h6-11,18,22H,3-5H2,1-2H3;3-8,15,19H,1-2H3
InChIKeyMLWCHMDIIWHWQQ-UHFFFAOYSA-N
MW642.78 g/mol
LogP8.84
Rot. Bonds6

About 1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol

1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol (PubChem CID 159604187) has the molecular formula C35H34F4O3S2 and a molecular weight of 642.78 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol
PubChem CID159604187
Molecular FormulaC35H34F4O3S2
Molecular Weight642.78 g/mol
Exact Mass642.19
IUPAC Name1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)C(=O)c2cc(F)cc(F)c2)c1.Cc1cc(C)cc(C(O)C2(c3cc(F)cc(F)c3)SCCCS2)c1
InChIInChI=1S/C19H20F2OS2.C16H14F2O2/c1-12-6-13(2)8-14(7-12)18(22)19(23-4-3-5-24-19)15-9-16(20)11-17(21)10-15;1-9-3-10(2)5-11(4-9)15(19)16(20)12-6-13(17)8-14(18)7-12/h6-11,18,22H,3-5H2,1-2H3;3-8,15,19H,1-2H3
InChIKeyMLWCHMDIIWHWQQ-UHFFFAOYSA-N
XLogP8.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)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 1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol?
The IUPAC name of 1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol (CID 159604187) is 1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol.
What is the SMILES notation for 1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol?
The canonical SMILES for 1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol is Cc1cc(C)cc(C(O)C(=O)c2cc(F)cc(F)c2)c1.Cc1cc(C)cc(C(O)C2(c3cc(F)cc(F)c3)SCCCS2)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol?
The InChIKey is MLWCHMDIIWHWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2OS2.C16H14F2O2/c1-12-6-13(2)8-14(7-12)18(22)19(23-4-3-5-24-19)15-9-16(20)11-17(21)10-15;1-9-3-10(2)5-11(4-9)15(19)16(20)12-6-13(17)8-14(18)7-12/h6-11,18,22H,3-5H2,1-2H3;3-8,15,19H,1-2H3.
What are the key properties of 1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol?
1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol has a molecular weight of 642.78 g/mol, XLogP of 8.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)-2-hydroxyethanone;[2-(3,5-difluorophenyl)-1,3-dithian-2-yl]-(3,5-dimethylphenyl)methanol is sourced from PubChem (CID 159604187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).