[[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol

C13H28S15 — CID 87261722

IUPAC[[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol
SMILESSCSC(SCS)SCC(CSC(SCS)SCS)CSC(SCS)SCS
InChIInChI=1S/C13H28S15/c14-4-23-11(24-5-15)20-1-10(2-21-12(25-6-16)26-7-17)3-22-13(27-8-18)28-9-19/h10-19H,1-9H2
InChIKeyHUUNRDLWPUKPIY-UHFFFAOYSA-N
MW665.37 g/mol
LogP8.38
Rot. Bonds21

About [[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol

[[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol (PubChem CID 87261722) has the molecular formula C13H28S15 and a molecular weight of 665.37 g/mol. Its IUPAC name is [[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol.

Molecular Properties

Compound Name[[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol
PubChem CID87261722
Molecular FormulaC13H28S15
Molecular Weight665.37 g/mol
Exact Mass663.80
IUPAC Name[[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol
SMILESSCSC(SCS)SCC(CSC(SCS)SCS)CSC(SCS)SCS
InChIInChI=1S/C13H28S15/c14-4-23-11(24-5-15)20-1-10(2-21-12(25-6-16)26-7-17)3-22-13(27-8-18)28-9-19/h10-19H,1-9H2
InChIKeyHUUNRDLWPUKPIY-UHFFFAOYSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500665.37
LogP ≤ 58.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol
CID 23069322
[3,3-bis[2,2-bis(sulfanylmethylsulfanyl)ethyl]-1,5,5-tris(sulfanylmethylsulfanyl)pentyl]sulfanylmethanethiol;[2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol
CID 159277138
1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol
CID 156700219
2-[1,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]ethanethiol
CID 158891475
2-ethylhexane-1-thiol;molybdenum
CID 88652691
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
4-(methylsulfanylmethyl)octane
CID 154986903
1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol
CID 174986616
5-butyltetradecane-1-thiol
CID 57296634
3-(sulfanylmethylsulfanyl)propane-1,2-dithiol
CID 23503994
2-ethenylhexane-1-thiol
CID 89278235
2-(aminomethyl)hexane-1-thiol;hydrochloride
CID 155665109

Frequently Asked Questions

What is the IUPAC name of [[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol?
The IUPAC name of [[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol (CID 87261722) is [[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol.
What is the SMILES notation for [[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol?
The canonical SMILES for [[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol is SCSC(SCS)SCC(CSC(SCS)SCS)CSC(SCS)SCS.
What is the InChIKey of [[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol?
The InChIKey is HUUNRDLWPUKPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S15/c14-4-23-11(24-5-15)20-1-10(2-21-12(25-6-16)26-7-17)3-22-13(27-8-18)28-9-19/h10-19H,1-9H2.
What are the key properties of [[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol?
[[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol has a molecular weight of 665.37 g/mol, XLogP of 8.38, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol is sourced from PubChem (CID 87261722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).