1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate)

C35H32F4O2S2 — CID 72715661

IUPAC1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate)
SMILESO=C(CCCCCCCCCC(=O)Sc1ccc(-c2ccc(F)cc2)c(F)c1)Sc1ccc(-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C35H32F4O2S2/c36-26-14-10-24(11-15-26)30-20-18-28(22-32(30)38)42-34(40)8-6-4-2-1-3-5-7-9-35(41)43-29-19-21-31(33(39)23-29)25-12-16-27(37)17-13-25/h10-23H,1-9H2
InChIKeyCZSNBBRIUIWLEU-UHFFFAOYSA-N
MW624.77 g/mol
LogP11.03
Rot. Bonds14

About 1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate)

1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate) (PubChem CID 72715661) has the molecular formula C35H32F4O2S2 and a molecular weight of 624.77 g/mol. Its IUPAC name is 1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate).

Molecular Properties

Compound Name1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate)
PubChem CID72715661
Molecular FormulaC35H32F4O2S2
Molecular Weight624.77 g/mol
Exact Mass624.18
IUPAC Name1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate)
SMILESO=C(CCCCCCCCCC(=O)Sc1ccc(-c2ccc(F)cc2)c(F)c1)Sc1ccc(-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C35H32F4O2S2/c36-26-14-10-24(11-15-26)30-20-18-28(22-32(30)38)42-34(40)8-6-4-2-1-3-5-7-9-35(41)43-29-19-21-31(33(39)23-29)25-12-16-27(37)17-13-25/h10-23H,1-9H2
InChIKeyCZSNBBRIUIWLEU-UHFFFAOYSA-N
XLogP11.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate) 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-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate)?
The IUPAC name of 1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate) (CID 72715661) is 1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate).
What is the SMILES notation for 1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate)?
The canonical SMILES for 1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate) is O=C(CCCCCCCCCC(=O)Sc1ccc(-c2ccc(F)cc2)c(F)c1)Sc1ccc(-c2ccc(F)cc2)c(F)c1.
What is the InChIKey of 1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate)?
The InChIKey is CZSNBBRIUIWLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F4O2S2/c36-26-14-10-24(11-15-26)30-20-18-28(22-32(30)38)42-34(40)8-6-4-2-1-3-5-7-9-35(41)43-29-19-21-31(33(39)23-29)25-12-16-27(37)17-13-25/h10-23H,1-9H2.
What are the key properties of 1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate)?
1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate) has a molecular weight of 624.77 g/mol, XLogP of 11.03, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,11-S-bis[3-fluoro-4-(4-fluorophenyl)phenyl] undecanebis(thioate) is sourced from PubChem (CID 72715661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).