[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

C33H70S31 — CID 159277138

IUPAC[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
SMILESSCSC(CC(CC(SCS)SCS)(CC(SCS)SCS)CC(SCS)SCS)SCS.SCSC(CSCC(CSCC(SCS)SCS)CSCC(SCS)SCS)SCS
InChIInChI=1S/C17H36S16.C16H34S15/c18-5-26-13(27-6-19)1-17(2-14(28-7-20)29-8-21,3-15(30-9-22)31-10-23)4-16(32-11-24)33-12-25;17-7-26-14(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/h13-16,18-25H,1-12H2;13-22H,1-12H2
InChIKeyKYLLNBZHACPXAE-UHFFFAOYSA-N
MW1461.00 g/mol
LogP18.31
Rot. Bonds48

About [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

[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 (PubChem CID 159277138) has the molecular formula C33H70S31 and a molecular weight of 1461.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159277138
Molecular FormulaC33H70S31
Molecular Weight1461.00 g/mol
Exact Mass1457.68
IUPAC Name[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
SMILESSCSC(CC(CC(SCS)SCS)(CC(SCS)SCS)CC(SCS)SCS)SCS.SCSC(CSCC(CSCC(SCS)SCS)CSCC(SCS)SCS)SCS
InChIInChI=1S/C17H36S16.C16H34S15/c18-5-26-13(27-6-19)1-17(2-14(28-7-20)29-8-21,3-15(30-9-22)31-10-23)4-16(32-11-24)33-12-25;17-7-26-14(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/h13-16,18-25H,1-12H2;13-22H,1-12H2
InChIKeyKYLLNBZHACPXAE-UHFFFAOYSA-N
XLogP18.31
TPSA0.00 Ų
H-Bond Donors14
H-Bond Acceptors31
Rotatable Bonds48
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001461.00
LogP ≤ 518.31
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1031

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
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
2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile
CID 122418852
3-(sulfanylmethylsulfanyl)propane-1,2-dithiol
CID 23503994
[3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate
CID 22908306
3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol
CID 161244767

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is SCSC(CC(CC(SCS)SCS)(CC(SCS)SCS)CC(SCS)SCS)SCS.SCSC(CSCC(CSCC(SCS)SCS)CSCC(SCS)SCS)SCS.
What is the InChIKey of [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?
The InChIKey is KYLLNBZHACPXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36S16.C16H34S15/c18-5-26-13(27-6-19)1-17(2-14(28-7-20)29-8-21,3-15(30-9-22)31-10-23)4-16(32-11-24)33-12-25;17-7-26-14(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/h13-16,18-25H,1-12H2;13-22H,1-12H2.
What are the key properties of [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?
[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 has a molecular weight of 1461.00 g/mol, XLogP of 18.31, 48 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159277138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).