2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol

C23H32O2S6 — CID 139527860

IUPAC2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol
SMILESSCCSC(CS)COc1ccc(Cc2ccc(OCC(CS)SCCS)cc2)cc1
InChIInChI=1S/C23H32O2S6/c26-9-11-30-22(16-28)14-24-20-5-1-18(2-6-20)13-19-3-7-21(8-4-19)25-15-23(17-29)31-12-10-27/h1-8,22-23,26-29H,9-17H2
InChIKeyBGACRKRACSSJJY-UHFFFAOYSA-N
MW532.91 g/mol
LogP5.96
Rot. Bonds16

About 2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol

2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol (PubChem CID 139527860) has the molecular formula C23H32O2S6 and a molecular weight of 532.91 g/mol. Its IUPAC name is 2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol.

Molecular Properties

Compound Name2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol
PubChem CID139527860
Molecular FormulaC23H32O2S6
Molecular Weight532.91 g/mol
Exact Mass532.07
IUPAC Name2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol
SMILESSCCSC(CS)COc1ccc(Cc2ccc(OCC(CS)SCCS)cc2)cc1
InChIInChI=1S/C23H32O2S6/c26-9-11-30-22(16-28)14-24-20-5-1-18(2-6-20)13-19-3-7-21(8-4-19)25-15-23(17-29)31-12-10-27/h1-8,22-23,26-29H,9-17H2
InChIKeyBGACRKRACSSJJY-UHFFFAOYSA-N
XLogP5.96
TPSA18.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.91
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol 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-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol?
The IUPAC name of 2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol (CID 139527860) is 2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol.
What is the SMILES notation for 2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol?
The canonical SMILES for 2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol is SCCSC(CS)COc1ccc(Cc2ccc(OCC(CS)SCCS)cc2)cc1.
What is the InChIKey of 2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol?
The InChIKey is BGACRKRACSSJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2S6/c26-9-11-30-22(16-28)14-24-20-5-1-18(2-6-20)13-19-3-7-21(8-4-19)25-15-23(17-29)31-12-10-27/h1-8,22-23,26-29H,9-17H2.
What are the key properties of 2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol?
2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol has a molecular weight of 532.91 g/mol, XLogP of 5.96, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol is sourced from PubChem (CID 139527860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).