1-sulfanyldithian-1-ium-4-thiol

C4H9S4+ — CID 172780714

IUPAC1-sulfanyldithian-1-ium-4-thiol
SMILESSC1CC[S+](S)SC1
InChIInChI=1S/C4H8S4/c5-4-1-2-8(6)7-3-4/h4,6H,1-3H2/p+1
InChIKeyOFFJJWOSGUOXOF-UHFFFAOYSA-O
MW185.38 g/mol
LogP1.80
Rot. Bonds

About 1-sulfanyldithian-1-ium-4-thiol

1-sulfanyldithian-1-ium-4-thiol (PubChem CID 172780714) has the molecular formula C4H9S4+ and a molecular weight of 185.38 g/mol. Its IUPAC name is 1-sulfanyldithian-1-ium-4-thiol.

Molecular Properties

Compound Name1-sulfanyldithian-1-ium-4-thiol
PubChem CID172780714
Molecular FormulaC4H9S4+
Molecular Weight185.38 g/mol
Exact Mass184.96
IUPAC Name1-sulfanyldithian-1-ium-4-thiol
SMILESSC1CC[S+](S)SC1
InChIInChI=1S/C4H8S4/c5-4-1-2-8(6)7-3-4/h4,6H,1-3H2/p+1
InChIKeyOFFJJWOSGUOXOF-UHFFFAOYSA-O
XLogP1.80
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanyldithian-1-ium-4-thiol?
The IUPAC name of 1-sulfanyldithian-1-ium-4-thiol (CID 172780714) is 1-sulfanyldithian-1-ium-4-thiol.
What is the SMILES notation for 1-sulfanyldithian-1-ium-4-thiol?
The canonical SMILES for 1-sulfanyldithian-1-ium-4-thiol is SC1CC[S+](S)SC1.
What is the InChIKey of 1-sulfanyldithian-1-ium-4-thiol?
The InChIKey is OFFJJWOSGUOXOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H8S4/c5-4-1-2-8(6)7-3-4/h4,6H,1-3H2/p+1.
What are the key properties of 1-sulfanyldithian-1-ium-4-thiol?
1-sulfanyldithian-1-ium-4-thiol has a molecular weight of 185.38 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyldithian-1-ium-4-thiol is sourced from PubChem (CID 172780714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).