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

C15H30S18 — CID 23069292

IUPAC[1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol
SMILESSCSC(SCS)C(SCS)SCSC1SCSC1SCSC(SCS)C(SCS)SCS
InChIInChI=1S/C15H30S18/c16-1-22-10(23-2-17)12(26-5-20)28-7-30-14-15(33-9-32-14)31-8-29-13(27-6-21)11(24-3-18)25-4-19/h10-21H,1-9H2
InChIKeyMKKUIBKEXGEELZ-UHFFFAOYSA-N
MW787.61 g/mol
LogP9.95
Rot. Bonds22

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

[1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol (PubChem CID 23069292) has the molecular formula C15H30S18 and a molecular weight of 787.61 g/mol. Its IUPAC name is [1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol.

Molecular Properties

Compound Name[1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol
PubChem CID23069292
Molecular FormulaC15H30S18
Molecular Weight787.61 g/mol
Exact Mass785.73
IUPAC Name[1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol
SMILESSCSC(SCS)C(SCS)SCSC1SCSC1SCSC(SCS)C(SCS)SCS
InChIInChI=1S/C15H30S18/c16-1-22-10(23-2-17)12(26-5-20)28-7-30-14-15(33-9-32-14)31-8-29-13(27-6-21)11(24-3-18)25-4-19/h10-21H,1-9H2
InChIKeyMKKUIBKEXGEELZ-UHFFFAOYSA-N
XLogP9.95
TPSA0.00 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500787.61
LogP ≤ 59.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2-[(2-Methyl-1,3-dithiolan-2-yl)-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]methyl]sulfanylethylsulfanyl]ethanethiol
CID 21015226
[2-[2,2-Bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol
CID 23069281
[5-[[1,2-Bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol
CID 23069282
[2-[2,2-Bis(sulfanylmethylsulfanyl)ethylsulfanyl]-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol
CID 23069294
[2-(Sulfanylmethylsulfanyl)-1,3-dithiolan-4-yl]sulfanylmethanethiol
CID 23069298
[5-[[2,2-Bis(sulfanylmethylsulfanyl)-1-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]ethyl]sulfanylmethyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol
CID 23069299
[1,2-Bis(sulfanylmethylsulfanyl)-2-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol
CID 23069307
[2-[2,2-Bis(sulfanylmethylsulfanyl)ethyldisulfanyl]-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol
CID 23069318
[5-[1,2,2-Tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethanethiol
CID 23069324
[2-[1,2-Bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol
CID 23069340
[5-(Sulfanylmethylsulfanyl)-1,3-dithiolan-4-yl]sulfanylmethanethiol
CID 23503960
[1,3-Dithietan-2-yl-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanyl]-1,3-dithiolan-4-yl]sulfanyl]methyl]sulfanylmethanethiol
CID 87096285

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol?
The IUPAC name of [1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol (CID 23069292) is [1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol.
What is the SMILES notation for [1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol?
The canonical SMILES for [1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol is SCSC(SCS)C(SCS)SCSC1SCSC1SCSC(SCS)C(SCS)SCS.
What is the InChIKey of [1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol?
The InChIKey is MKKUIBKEXGEELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30S18/c16-1-22-10(23-2-17)12(26-5-20)28-7-30-14-15(33-9-32-14)31-8-29-13(27-6-21)11(24-3-18)25-4-19/h10-21H,1-9H2.
What are the key properties of [1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol?
[1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol has a molecular weight of 787.61 g/mol, XLogP of 9.95, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(sulfanylmethylsulfanyl)-2-[[5-[1,2,2-tris(sulfanylmethylsulfanyl)ethylsulfanylmethylsulfanyl]-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]ethyl]sulfanylmethanethiol is sourced from PubChem (CID 23069292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).