dithiane-3,3-dithiol

C4H8S4 — CID 87812862

IUPACdithiane-3,3-dithiol
SMILESSC1(S)CCCSS1
InChIInChI=1S/C4H8S4/c5-4(6)2-1-3-7-8-4/h5-6H,1-3H2
InChIKeyAOLAOJZBNIRFHC-UHFFFAOYSA-N
MW184.38 g/mol
LogP2.67
Rot. Bonds

About dithiane-3,3-dithiol

dithiane-3,3-dithiol (PubChem CID 87812862) has the molecular formula C4H8S4 and a molecular weight of 184.38 g/mol. Its IUPAC name is dithiane-3,3-dithiol.

Molecular Properties

Compound Namedithiane-3,3-dithiol
PubChem CID87812862
Molecular FormulaC4H8S4
Molecular Weight184.38 g/mol
Exact Mass183.95
IUPAC Namedithiane-3,3-dithiol
SMILESSC1(S)CCCSS1
InChIInChI=1S/C4H8S4/c5-4(6)2-1-3-7-8-4/h5-6H,1-3H2
InChIKeyAOLAOJZBNIRFHC-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dithiane-3,3-dithiol?
The IUPAC name of dithiane-3,3-dithiol (CID 87812862) is dithiane-3,3-dithiol.
What is the SMILES notation for dithiane-3,3-dithiol?
The canonical SMILES for dithiane-3,3-dithiol is SC1(S)CCCSS1.
What is the InChIKey of dithiane-3,3-dithiol?
The InChIKey is AOLAOJZBNIRFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S4/c5-4(6)2-1-3-7-8-4/h5-6H,1-3H2.
What are the key properties of dithiane-3,3-dithiol?
dithiane-3,3-dithiol has a molecular weight of 184.38 g/mol, XLogP of 2.67, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dithiane-3,3-dithiol is sourced from PubChem (CID 87812862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).