2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane

C18H18OS5 — CID 175244003

IUPAC2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane
SMILESO=S(c1ccc(SCC2CS2)cc1)c1ccc(SCC2CS2)cc1
InChIInChI=1S/C18H18OS5/c19-24(17-5-1-13(2-6-17)20-9-15-11-22-15)18-7-3-14(4-8-18)21-10-16-12-23-16/h1-8,15-16H,9-12H2
InChIKeyOCTJSIMGLHZTJH-UHFFFAOYSA-N
MW410.68 g/mol
LogP5.27
Rot. Bonds8

About 2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane

2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane (PubChem CID 175244003) has the molecular formula C18H18OS5 and a molecular weight of 410.68 g/mol. Its IUPAC name is 2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane.

Molecular Properties

Compound Name2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane
PubChem CID175244003
Molecular FormulaC18H18OS5
Molecular Weight410.68 g/mol
Exact Mass410.00
IUPAC Name2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane
SMILESO=S(c1ccc(SCC2CS2)cc1)c1ccc(SCC2CS2)cc1
InChIInChI=1S/C18H18OS5/c19-24(17-5-1-13(2-6-17)20-9-15-11-22-15)18-7-3-14(4-8-18)21-10-16-12-23-16/h1-8,15-16H,9-12H2
InChIKeyOCTJSIMGLHZTJH-UHFFFAOYSA-N
XLogP5.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane 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-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane?
The IUPAC name of 2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane (CID 175244003) is 2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane.
What is the SMILES notation for 2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane?
The canonical SMILES for 2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane is O=S(c1ccc(SCC2CS2)cc1)c1ccc(SCC2CS2)cc1.
What is the InChIKey of 2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane?
The InChIKey is OCTJSIMGLHZTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS5/c19-24(17-5-1-13(2-6-17)20-9-15-11-22-15)18-7-3-14(4-8-18)21-10-16-12-23-16/h1-8,15-16H,9-12H2.
What are the key properties of 2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane?
2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane has a molecular weight of 410.68 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfinylphenyl]sulfanylmethyl]thiirane is sourced from PubChem (CID 175244003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).