3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol

C8H18S7 — CID 158677450

IUPAC3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol
SMILESSCCSC(S)C(SCCS)C(S)CS
InChIInChI=1S/C8H18S7/c9-1-3-14-7(6(12)5-11)8(13)15-4-2-10/h6-13H,1-5H2
InChIKeyIERUNEVQPPCTIB-UHFFFAOYSA-N
MW338.70 g/mol
LogP3.17
Rot. Bonds9

About 3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol

3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol (PubChem CID 158677450) has the molecular formula C8H18S7 and a molecular weight of 338.70 g/mol. Its IUPAC name is 3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol.

Molecular Properties

Compound Name3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol
PubChem CID158677450
Molecular FormulaC8H18S7
Molecular Weight338.70 g/mol
Exact Mass337.95
IUPAC Name3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol
SMILESSCCSC(S)C(SCCS)C(S)CS
InChIInChI=1S/C8H18S7/c9-1-3-14-7(6(12)5-11)8(13)15-4-2-10/h6-13H,1-5H2
InChIKeyIERUNEVQPPCTIB-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.70
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

1,3-bis(2-sulfanylethylsulfanyl)propane-1,2,3-trithiol
CID 172838322
5-[1,3-bis(sulfanyl)propylsulfanyl]-2,3-bis(2-sulfanylethylsulfanyl)pentane-1,4-dithiol
CID 154945571
3-(disulfanyl)-2-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 155237339
butane-1,2,3,4-tetrathiol
CID 18541669
2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;2-sulfanylpropane-1,3-diol
CID 163915227
[2-sulfanyl-1,2-bis(3-sulfanylpropylsulfanyl)ethyl]-(3-sulfanylpropylsulfanyl)-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanium
CID 172693465
2-(2-sulfanylethylsulfanyl)ethanethiol
CID 89313137
1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
CID 170374294
3-[3-(2-hydroxyethylsulfanyl)-2-sulfanylpropyl]sulfanyl-2-(2-sulfanylethylsulfanyl)propan-1-ol
CID 153325254
2-(2-sulfanylethylsulfanyl)-3-[[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]trisulfanyl]propane-1-thiol
CID 175012684
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

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol?
The IUPAC name of 3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol (CID 158677450) is 3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol.
What is the SMILES notation for 3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol?
The canonical SMILES for 3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol is SCCSC(S)C(SCCS)C(S)CS.
What is the InChIKey of 3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol?
The InChIKey is IERUNEVQPPCTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S7/c9-1-3-14-7(6(12)5-11)8(13)15-4-2-10/h6-13H,1-5H2.
What are the key properties of 3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol?
3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol has a molecular weight of 338.70 g/mol, XLogP of 3.17, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-sulfanylethylsulfanyl)butane-1,2,4-trithiol is sourced from PubChem (CID 158677450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).