3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate)

C28H19F3O2S2 — CID 144581621

IUPAC3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate)
SMILESCc1ccc(-c2ccc(SC(=O)CC(=O)Sc3ccc(-c4ccc(F)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C28H19F3O2S2/c1-17-2-3-20(14-25(17)30)18-4-9-22(10-5-18)34-27(32)16-28(33)35-23-11-6-19(7-12-23)21-8-13-24(29)26(31)15-21/h2-15H,16H2,1H3
InChIKeyITWXGGFJLDELAV-UHFFFAOYSA-N
MW508.59 g/mol
LogP8.07
Rot. Bonds6

About 3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate)

3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate) (PubChem CID 144581621) has the molecular formula C28H19F3O2S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate).

Molecular Properties

Compound Name3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate)
PubChem CID144581621
Molecular FormulaC28H19F3O2S2
Molecular Weight508.59 g/mol
Exact Mass508.08
IUPAC Name3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate)
SMILESCc1ccc(-c2ccc(SC(=O)CC(=O)Sc3ccc(-c4ccc(F)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C28H19F3O2S2/c1-17-2-3-20(14-25(17)30)18-4-9-22(10-5-18)34-27(32)16-28(33)35-23-11-6-19(7-12-23)21-8-13-24(29)26(31)15-21/h2-15H,16H2,1H3
InChIKeyITWXGGFJLDELAV-UHFFFAOYSA-N
XLogP8.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate)?
The IUPAC name of 3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate) (CID 144581621) is 3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate).
What is the SMILES notation for 3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate)?
The canonical SMILES for 3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate) is Cc1ccc(-c2ccc(SC(=O)CC(=O)Sc3ccc(-c4ccc(F)c(F)c4)cc3)cc2)cc1F.
What is the InChIKey of 3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate)?
The InChIKey is ITWXGGFJLDELAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3O2S2/c1-17-2-3-20(14-25(17)30)18-4-9-22(10-5-18)34-27(32)16-28(33)35-23-11-6-19(7-12-23)21-8-13-24(29)26(31)15-21/h2-15H,16H2,1H3.
What are the key properties of 3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate)?
3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate) has a molecular weight of 508.59 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate) is sourced from PubChem (CID 144581621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).