7-sulfanyloxyheptane-1-thiol

C7H16OS2 — CID 141117281

IUPAC7-sulfanyloxyheptane-1-thiol
SMILESSCCCCCCCOS
InChIInChI=1S/C7H16OS2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-7H2
InChIKeyVCWMQNCMHOREFO-UHFFFAOYSA-N
MW180.34 g/mol
LogP2.73
Rot. Bonds7

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 Name7-sulfanyloxyheptane-1-thiol
PubChem CID141117281
Molecular FormulaC7H16OS2
Molecular Weight180.34 g/mol
Exact Mass180.06
IUPAC Name7-sulfanyloxyheptane-1-thiol
SMILESSCCCCCCCOS
InChIInChI=1S/C7H16OS2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-7H2
InChIKeyVCWMQNCMHOREFO-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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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).