[2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol

C16H34S15 — CID 23069322

IUPAC[2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol
SMILESSCSC(CSCC(CSCC(SCS)SCS)CSCC(SCS)SCS)SCS
InChIInChI=1S/C16H34S15/c17-7-26-14(27-8-18)4-23-1-13(2-24-5-15(28-9-19)29-10-20)3-25-6-16(30-11-21)31-12-22/h13-22H,1-12H2
InChIKeyIJIYJUDUFMVYLK-UHFFFAOYSA-N
MW707.45 g/mol
LogP8.50
Rot. Bonds24

About [2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol

[2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol (PubChem CID 23069322) has the molecular formula C16H34S15 and a molecular weight of 707.45 g/mol. Its IUPAC name is [2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol.

Molecular Properties

Compound Name[2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol
PubChem CID23069322
Molecular FormulaC16H34S15
Molecular Weight707.45 g/mol
Exact Mass705.85
IUPAC Name[2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol
SMILESSCSC(CSCC(CSCC(SCS)SCS)CSCC(SCS)SCS)SCS
InChIInChI=1S/C16H34S15/c17-7-26-14(27-8-18)4-23-1-13(2-24-5-15(28-9-19)29-10-20)3-25-6-16(30-11-21)31-12-22/h13-22H,1-12H2
InChIKeyIJIYJUDUFMVYLK-UHFFFAOYSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500707.45
LogP ≤ 58.50
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

[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
2-[1,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]ethanethiol
CID 158891475
[[3-[bis(sulfanylmethylsulfanyl)methylsulfanyl]-2-[bis(sulfanylmethylsulfanyl)methylsulfanylmethyl]propyl]sulfanyl-(sulfanylmethylsulfanyl)methyl]sulfanylmethanethiol
CID 87261722
1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol
CID 156700219
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol
CID 141470064
1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol
CID 174986616
2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol
CID 20768489
3-(sulfanylmethylsulfanyl)propane-1,2-dithiol
CID 23503994
2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile
CID 122418852
3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol
CID 161244767
2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;2-sulfanylpropane-1,3-diol
CID 163915227

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol?
The IUPAC name of [2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol (CID 23069322) is [2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol.
What is the SMILES notation for [2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol?
The canonical SMILES for [2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol is SCSC(CSCC(CSCC(SCS)SCS)CSCC(SCS)SCS)SCS.
What is the InChIKey of [2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol?
The InChIKey is IJIYJUDUFMVYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S15/c17-7-26-14(27-8-18)4-23-1-13(2-24-5-15(28-9-19)29-10-20)3-25-6-16(30-11-21)31-12-22/h13-22H,1-12H2.
What are the key properties of [2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol?
[2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol has a molecular weight of 707.45 g/mol, XLogP of 8.50, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol is sourced from PubChem (CID 23069322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).