5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol

C12H26S9 — CID 154945571

IUPAC5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol
SMILESSCCSC(CS)C(SCCS)C(S)CSC(S)CCS
InChIInChI=1S/C12H26S9/c13-2-1-11(18)21-8-9(17)12(20-6-4-15)10(7-16)19-5-3-14/h9-18H,1-8H2
InChIKeyFOLQNPYCLDVUKX-UHFFFAOYSA-N
MW458.94 g/mol
LogP4.59
Rot. Bonds14

About 5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol

5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol (PubChem CID 154945571) has the molecular formula C12H26S9 and a molecular weight of 458.94 g/mol. Its IUPAC name is 5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol.

Molecular Properties

Compound Name5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol
PubChem CID154945571
Molecular FormulaC12H26S9
Molecular Weight458.94 g/mol
Exact Mass457.95
IUPAC Name5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol
SMILESSCCSC(CS)C(SCCS)C(S)CSC(S)CCS
InChIInChI=1S/C12H26S9/c13-2-1-11(18)21-8-9(17)12(20-6-4-15)10(7-16)19-5-3-14/h9-18H,1-8H2
InChIKeyFOLQNPYCLDVUKX-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 54.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol
CID 158677450
2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]-3-(2-sulfanylethylsulfanyl)butane-1,4-dithiol
CID 54441669
2-[3,4,4-tris(2-sulfanylethylsulfanyl)butylsulfanyl]ethanethiol
CID 87106223
3-sulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-sulfinate
CID 175057338
1,3-bis(2-sulfanylethylsulfanyl)propane-1,2,3-trithiol
CID 172838322
hexane-1,3,4,6-tetrathiol
CID 57180046
3-(disulfanyl)-2-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 155237339
2-(2-sulfanylethylsulfanyl)-3-[[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]trisulfanyl]propane-1-thiol
CID 175012684
3-sulfanyl-3-(2-sulfanylethylsulfanyl)propanethial
CID 87129679
2-(2-sulfanylethylsulfanyl)pentane-1-thiol
CID 23516631
1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol
CID 87523690
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 5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol?
The IUPAC name of 5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol (CID 154945571) is 5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol.
What is the SMILES notation for 5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol?
The canonical SMILES for 5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol is SCCSC(CS)C(SCCS)C(S)CSC(S)CCS.
What is the InChIKey of 5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol?
The InChIKey is FOLQNPYCLDVUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S9/c13-2-1-11(18)21-8-9(17)12(20-6-4-15)10(7-16)19-5-3-14/h9-18H,1-8H2.
What are the key properties of 5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol?
5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol has a molecular weight of 458.94 g/mol, XLogP of 4.59, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol is sourced from PubChem (CID 154945571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).