1-(propylheptasulfanyl)propane

C6H14S7 — CID 14123249

IUPAC1-(propylheptasulfanyl)propane
SMILESCCCSSSSSSSCCC
InChIInChI=1S/C6H14S7/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-6H2,1-2H3
InChIKeyLRNRVWHUMNYHRF-UHFFFAOYSA-N
MW310.65 g/mol
LogP6.43
Rot. Bonds10

About 1-(propylheptasulfanyl)propane

1-(propylheptasulfanyl)propane (PubChem CID 14123249) has the molecular formula C6H14S7 and a molecular weight of 310.65 g/mol. Its IUPAC name is 1-(propylheptasulfanyl)propane.

Molecular Properties

Compound Name1-(propylheptasulfanyl)propane
PubChem CID14123249
Molecular FormulaC6H14S7
Molecular Weight310.65 g/mol
Exact Mass309.91
IUPAC Name1-(propylheptasulfanyl)propane
SMILESCCCSSSSSSSCCC
InChIInChI=1S/C6H14S7/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-6H2,1-2H3
InChIKeyLRNRVWHUMNYHRF-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.65
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(propylheptasulfanyl)propane?
The IUPAC name of 1-(propylheptasulfanyl)propane (CID 14123249) is 1-(propylheptasulfanyl)propane.
What is the SMILES notation for 1-(propylheptasulfanyl)propane?
The canonical SMILES for 1-(propylheptasulfanyl)propane is CCCSSSSSSSCCC.
What is the InChIKey of 1-(propylheptasulfanyl)propane?
The InChIKey is LRNRVWHUMNYHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S7/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-6H2,1-2H3.
What are the key properties of 1-(propylheptasulfanyl)propane?
1-(propylheptasulfanyl)propane has a molecular weight of 310.65 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylheptasulfanyl)propane is sourced from PubChem (CID 14123249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).