3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene

C13H16OS3 — CID 70695704

IUPAC3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene
SMILESC=CCSSC=CCS(=O)Cc1ccccc1
InChIInChI=1S/C13H16OS3/c1-2-9-15-16-10-6-11-17(14)12-13-7-4-3-5-8-13/h2-8,10H,1,9,11-12H2
InChIKeyNZWIGPOPFHIAFK-UHFFFAOYSA-N
MW284.47 g/mol
LogP4.02
Rot. Bonds8

About 3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene

3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene (PubChem CID 70695704) has the molecular formula C13H16OS3 and a molecular weight of 284.47 g/mol. Its IUPAC name is 3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene.

Molecular Properties

Compound Name3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene
PubChem CID70695704
Molecular FormulaC13H16OS3
Molecular Weight284.47 g/mol
Exact Mass284.04
IUPAC Name3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene
SMILESC=CCSSC=CCS(=O)Cc1ccccc1
InChIInChI=1S/C13H16OS3/c1-2-9-15-16-10-6-11-17(14)12-13-7-4-3-5-8-13/h2-8,10H,1,9,11-12H2
InChIKeyNZWIGPOPFHIAFK-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene 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 3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene?
The IUPAC name of 3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene (CID 70695704) is 3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene.
What is the SMILES notation for 3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene?
The canonical SMILES for 3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene is C=CCSSC=CCS(=O)Cc1ccccc1.
What is the InChIKey of 3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene?
The InChIKey is NZWIGPOPFHIAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS3/c1-2-9-15-16-10-6-11-17(14)12-13-7-4-3-5-8-13/h2-8,10H,1,9,11-12H2.
What are the key properties of 3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene?
3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene has a molecular weight of 284.47 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethylbenzene is sourced from PubChem (CID 70695704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).