1-(hexoxydisulfanyl)heptane

C13H28OS2 — CID 88964874

IUPAC1-(hexoxydisulfanyl)heptane
SMILESCCCCCCCSSOCCCCCC
InChIInChI=1S/C13H28OS2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-13H2,1-2H3
InChIKeyVIGJQYMYNJIOFW-UHFFFAOYSA-N
MW264.50 g/mol
LogP5.85
Rot. Bonds13

About 1-(hexoxydisulfanyl)heptane

1-(hexoxydisulfanyl)heptane (PubChem CID 88964874) has the molecular formula C13H28OS2 and a molecular weight of 264.50 g/mol. Its IUPAC name is 1-(hexoxydisulfanyl)heptane.

Molecular Properties

Compound Name1-(hexoxydisulfanyl)heptane
PubChem CID88964874
Molecular FormulaC13H28OS2
Molecular Weight264.50 g/mol
Exact Mass264.16
IUPAC Name1-(hexoxydisulfanyl)heptane
SMILESCCCCCCCSSOCCCCCC
InChIInChI=1S/C13H28OS2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-13H2,1-2H3
InChIKeyVIGJQYMYNJIOFW-UHFFFAOYSA-N
XLogP5.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.50
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(hexoxydisulfanyl)heptane?
The IUPAC name of 1-(hexoxydisulfanyl)heptane (CID 88964874) is 1-(hexoxydisulfanyl)heptane.
What is the SMILES notation for 1-(hexoxydisulfanyl)heptane?
The canonical SMILES for 1-(hexoxydisulfanyl)heptane is CCCCCCCSSOCCCCCC.
What is the InChIKey of 1-(hexoxydisulfanyl)heptane?
The InChIKey is VIGJQYMYNJIOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28OS2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-13H2,1-2H3.
What are the key properties of 1-(hexoxydisulfanyl)heptane?
1-(hexoxydisulfanyl)heptane has a molecular weight of 264.50 g/mol, XLogP of 5.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexoxydisulfanyl)heptane is sourced from PubChem (CID 88964874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).