[5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol

C14H28S16 — CID 23069299

IUPAC[5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol
SMILESSCSC1SCSC1CSC(SC(SCS)C(SCS)SCS)C(SCS)SCS
InChIInChI=1S/C14H28S16/c15-2-22-10-9(28-8-29-10)1-21-13(11(23-3-16)24-4-17)30-14(27-7-20)12(25-5-18)26-6-19/h9-20H,1-8H2
InChIKeyKFBAWQZHQXKNMH-UHFFFAOYSA-N
MW709.45 g/mol
LogP8.61
Rot. Bonds19

About [5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol

[5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol (PubChem CID 23069299) has the molecular formula C14H28S16 and a molecular weight of 709.45 g/mol. Its IUPAC name is [5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol.

Molecular Properties

Compound Name[5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol
PubChem CID23069299
Molecular FormulaC14H28S16
Molecular Weight709.45 g/mol
Exact Mass707.77
IUPAC Name[5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol
SMILESSCSC1SCSC1CSC(SC(SCS)C(SCS)SCS)C(SCS)SCS
InChIInChI=1S/C14H28S16/c15-2-22-10-9(28-8-29-10)1-21-13(11(23-3-16)24-4-17)30-14(27-7-20)12(25-5-18)26-6-19/h9-20H,1-8H2
InChIKeyKFBAWQZHQXKNMH-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500709.45
LogP ≤ 58.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol with MolForge

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Related Compounds

3,5-Dipropyl-[1,2,4]trithiolane, stereoisomer 1
CID 20567283
[2-[4-(Sulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methanethiol
CID 11460857
3-(1,3-Dithiolan-4-ylmethylsulfanyl)propane-1-thiol
CID 17826190
4,5-Dimethyl-2-[2-(methylsulfanyl)ethyl]-1,3-dithiolane
CID 20398670
[4-(Methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol
CID 20747834
[3-[2,3-Bis(sulfanylmethylsulfanyl)propyldisulfanyl]-2-(sulfanylmethylsulfanyl)propyl]sulfanylmethanethiol
CID 20768497
[3-[2,3-Bis(sulfanylmethylsulfanyl)propylsulfanyl]-2-(sulfanylmethylsulfanyl)propyl]sulfanylmethanethiol
CID 20768498
2-[2-[(2-Methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol
CID 21015226
2-[(2-Methyl-1,3-dithiolan-2-yl)-(2-sulfanylethylsulfanyl)methyl]sulfanylethanethiol
CID 21015228
1-[2-Sulfanyl-2-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylethyl]sulfanylpropane-2-thiol
CID 21987918
[2-(Sulfanylmethyl)-1,3-dithiolan-4-yl]methanethiol
CID 22237235
1-[2-(1-Sulfanylpropylsulfanyl)ethylsulfanyl]propane-1-thiol
CID 22461974

Frequently Asked Questions

What is the IUPAC name of [5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol?
The IUPAC name of [5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol (CID 23069299) is [5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol.
What is the SMILES notation for [5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol?
The canonical SMILES for [5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol is SCSC1SCSC1CSC(SC(SCS)C(SCS)SCS)C(SCS)SCS.
What is the InChIKey of [5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol?
The InChIKey is KFBAWQZHQXKNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28S16/c15-2-22-10-9(28-8-29-10)1-21-13(11(23-3-16)24-4-17)30-14(27-7-20)12(25-5-18)26-6-19/h9-20H,1-8H2.
What are the key properties of [5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol?
[5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol has a molecular weight of 709.45 g/mol, XLogP of 8.61, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2,2-bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol is sourced from PubChem (CID 23069299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).