2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid

C22H18F2OS2 — CID 175504409

IUPAC2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid
SMILESO=C(S)C(SCc1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H18F2OS2/c23-18-10-6-16(7-11-18)20(17-8-12-19(24)13-9-17)21(22(25)26)27-14-15-4-2-1-3-5-15/h1-13,20-21H,14H2,(H,25,26)
InChIKeyQITYUKSLULCWDS-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.86
Rot. Bonds7

About 2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid

2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid (PubChem CID 175504409) has the molecular formula C22H18F2OS2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid.

Molecular Properties

Compound Name2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid
PubChem CID175504409
Molecular FormulaC22H18F2OS2
Molecular Weight400.52 g/mol
Exact Mass400.08
IUPAC Name2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid
SMILESO=C(S)C(SCc1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H18F2OS2/c23-18-10-6-16(7-11-18)20(17-8-12-19(24)13-9-17)21(22(25)26)27-14-15-4-2-1-3-5-15/h1-13,20-21H,14H2,(H,25,26)
InChIKeyQITYUKSLULCWDS-UHFFFAOYSA-N
XLogP5.86
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid 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 2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid?
The IUPAC name of 2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid (CID 175504409) is 2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid.
What is the SMILES notation for 2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid?
The canonical SMILES for 2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid is O=C(S)C(SCc1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid?
The InChIKey is QITYUKSLULCWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2OS2/c23-18-10-6-16(7-11-18)20(17-8-12-19(24)13-9-17)21(22(25)26)27-14-15-4-2-1-3-5-15/h1-13,20-21H,14H2,(H,25,26).
What are the key properties of 2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid?
2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid has a molecular weight of 400.52 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid is sourced from PubChem (CID 175504409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).