oxadithiecane

C7H14OS2 — CID 87473121

IUPACoxadithiecane
SMILESC1CCCOSSCCC1
InChIInChI=1S/C7H14OS2/c1-2-4-6-8-10-9-7-5-3-1/h1-7H2
InChIKeyQHKYPDRIKPYJHZ-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.26
Rot. Bonds

About oxadithiecane

oxadithiecane (PubChem CID 87473121) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is oxadithiecane.

Molecular Properties

Compound Nameoxadithiecane
PubChem CID87473121
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Nameoxadithiecane
SMILESC1CCCOSSCCC1
InChIInChI=1S/C7H14OS2/c1-2-4-6-8-10-9-7-5-3-1/h1-7H2
InChIKeyQHKYPDRIKPYJHZ-UHFFFAOYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxadithiecane?
The IUPAC name of oxadithiecane (CID 87473121) is oxadithiecane.
What is the SMILES notation for oxadithiecane?
The canonical SMILES for oxadithiecane is C1CCCOSSCCC1.
What is the InChIKey of oxadithiecane?
The InChIKey is QHKYPDRIKPYJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-2-4-6-8-10-9-7-5-3-1/h1-7H2.
What are the key properties of oxadithiecane?
oxadithiecane has a molecular weight of 178.32 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxadithiecane is sourced from PubChem (CID 87473121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).