7-Sulfanyloxyheptane-1-thiol

C₇H₁₆OS₂ — CID 141117281

About 7-Sulfanyloxyheptane-1-thiol

7-Sulfanyloxyheptane-1-thiol (PubChem CID 141117281) has the molecular formula C₇H₁₆OS₂ and a molecular weight of 180.34 g/mol. Its IUPAC name is 7-sulfanyloxyheptane-1-thiol.

Molecular Properties

• Compound Name: 7-Sulfanyloxyheptane-1-thiol
• PubChem CID: 141117281
• Molecular Formula: C₇H₁₆OS₂
• Molecular Weight: 180.34 g/mol
• Exact Mass: 180.06
• IUPAC Name: 7-sulfanyloxyheptane-1-thiol
• SMILES: SCCCCCCCOS
• InChI: InChI=1S/C7H16OS2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-7H2
• InChIKey: VCWMQNCMHOREFO-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 9.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	180.34
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-Sulfanyloxyheptane-1-thiol?

The IUPAC name of 7-Sulfanyloxyheptane-1-thiol (CID 141117281) is 7-sulfanyloxyheptane-1-thiol.

What is the SMILES notation for 7-Sulfanyloxyheptane-1-thiol?

The canonical SMILES for 7-Sulfanyloxyheptane-1-thiol is SCCCCCCCOS.

What is the InChIKey of 7-Sulfanyloxyheptane-1-thiol?

The InChIKey is VCWMQNCMHOREFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-7H2.

What are the key properties of 7-Sulfanyloxyheptane-1-thiol?

7-Sulfanyloxyheptane-1-thiol has a molecular weight of 180.34 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-Sulfanyloxyheptane-1-thiol is sourced from PubChem (CID 141117281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141117281 — identifiers, structure, computed properties (public domain)

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