2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol

C13H26S8 — CID 21015226

IUPAC2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol
SMILESCC1(C(SCCSCCS)SCCSCCS)SCCS1
InChIInChI=1S/C13H26S8/c1-13(20-10-11-21-13)12(18-8-6-16-4-2-14)19-9-7-17-5-3-15/h12,14-15H,2-11H2,1H3
InChIKeyWYVVALNBMPSPKH-UHFFFAOYSA-N
MW438.89 g/mol
LogP5.30
Rot. Bonds13

About 2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol

2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol (PubChem CID 21015226) has the molecular formula C13H26S8 and a molecular weight of 438.89 g/mol. Its IUPAC name is 2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol
PubChem CID21015226
Molecular FormulaC13H26S8
Molecular Weight438.89 g/mol
Exact Mass437.98
IUPAC Name2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol
SMILESCC1(C(SCCSCCS)SCCSCCS)SCCS1
InChIInChI=1S/C13H26S8/c1-13(20-10-11-21-13)12(18-8-6-16-4-2-14)19-9-7-17-5-3-15/h12,14-15H,2-11H2,1H3
InChIKeyWYVVALNBMPSPKH-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol?
The IUPAC name of 2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol (CID 21015226) is 2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol?
The canonical SMILES for 2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol is CC1(C(SCCSCCS)SCCSCCS)SCCS1.
What is the InChIKey of 2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol?
The InChIKey is WYVVALNBMPSPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S8/c1-13(20-10-11-21-13)12(18-8-6-16-4-2-14)19-9-7-17-5-3-15/h12,14-15H,2-11H2,1H3.
What are the key properties of 2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol?
2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol has a molecular weight of 438.89 g/mol, XLogP of 5.30, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol is sourced from PubChem (CID 21015226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).