1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol

C10H22S10 — CID 156700219

IUPAC1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol
SMILESSCSC(CC(S)C(S)CC(SCS)SCS)SCS
InChIInChI=1S/C10H22S10/c11-3-17-9(18-4-12)1-7(15)8(16)2-10(19-5-13)20-6-14/h7-16H,1-6H2
InChIKeyCGCDSCKPOPEPSD-UHFFFAOYSA-N
MW462.96 g/mol
LogP5.50
Rot. Bonds13

About 1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol

1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol (PubChem CID 156700219) has the molecular formula C10H22S10 and a molecular weight of 462.96 g/mol. Its IUPAC name is 1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol.

Molecular Properties

Compound Name1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol
PubChem CID156700219
Molecular FormulaC10H22S10
Molecular Weight462.96 g/mol
Exact Mass461.89
IUPAC Name1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol
SMILESSCSC(CC(S)C(S)CC(SCS)SCS)SCS
InChIInChI=1S/C10H22S10/c11-3-17-9(18-4-12)1-7(15)8(16)2-10(19-5-13)20-6-14/h7-16H,1-6H2
InChIKeyCGCDSCKPOPEPSD-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.96
LogP ≤ 55.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol
CID 174986616
[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
[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
butane-1,2,3,4-tetrathiol
CID 18541669
1-(sulfanylmethylsulfanylmethylsulfanyl)ethane-1,2-dithiol
CID 141415810
7-[1,3-dithian-4-ylsulfanyl(sulfanyl)methyl]sulfanyl-3,5-bis(sulfanylmethylsulfanyl)heptane-1,2,6-trithiol
CID 170692271
hexane-1,3,4,6-tetrathiol
CID 57180046
1,3-bis(2-sulfanylethylsulfanyl)propane-1,2,3-trithiol
CID 172838322
3-(sulfanylmethylsulfanyl)propane-1,2-dithiol
CID 23503994
3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol
CID 158677450

Frequently Asked Questions

What is the IUPAC name of 1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol?
The IUPAC name of 1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol (CID 156700219) is 1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol.
What is the SMILES notation for 1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol?
The canonical SMILES for 1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol is SCSC(CC(S)C(S)CC(SCS)SCS)SCS.
What is the InChIKey of 1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol?
The InChIKey is CGCDSCKPOPEPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S10/c11-3-17-9(18-4-12)1-7(15)8(16)2-10(19-5-13)20-6-14/h7-16H,1-6H2.
What are the key properties of 1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol?
1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol has a molecular weight of 462.96 g/mol, XLogP of 5.50, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol is sourced from PubChem (CID 156700219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).