6-(but-3-enyldisulfanyl)hex-1-en-3-one

C10H16OS2 — CID 123153964

IUPAC6-(but-3-enyldisulfanyl)hex-1-en-3-one
SMILESC=CCCSSCCCC(=O)C=C
InChIInChI=1S/C10H16OS2/c1-3-5-8-12-13-9-6-7-10(11)4-2/h3-4H,1-2,5-9H2
InChIKeyDFCJHYMXKPEBDH-UHFFFAOYSA-N
MW216.37 g/mol
LogP3.48
Rot. Bonds9

About 6-(but-3-enyldisulfanyl)hex-1-en-3-one

6-(but-3-enyldisulfanyl)hex-1-en-3-one (PubChem CID 123153964) has the molecular formula C10H16OS2 and a molecular weight of 216.37 g/mol. Its IUPAC name is 6-(but-3-enyldisulfanyl)hex-1-en-3-one.

Molecular Properties

Compound Name6-(but-3-enyldisulfanyl)hex-1-en-3-one
PubChem CID123153964
Molecular FormulaC10H16OS2
Molecular Weight216.37 g/mol
Exact Mass216.06
IUPAC Name6-(but-3-enyldisulfanyl)hex-1-en-3-one
SMILESC=CCCSSCCCC(=O)C=C
InChIInChI=1S/C10H16OS2/c1-3-5-8-12-13-9-6-7-10(11)4-2/h3-4H,1-2,5-9H2
InChIKeyDFCJHYMXKPEBDH-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 53.48
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(but-3-enyldisulfanyl)hex-1-en-3-one?
The IUPAC name of 6-(but-3-enyldisulfanyl)hex-1-en-3-one (CID 123153964) is 6-(but-3-enyldisulfanyl)hex-1-en-3-one.
What is the SMILES notation for 6-(but-3-enyldisulfanyl)hex-1-en-3-one?
The canonical SMILES for 6-(but-3-enyldisulfanyl)hex-1-en-3-one is C=CCCSSCCCC(=O)C=C.
What is the InChIKey of 6-(but-3-enyldisulfanyl)hex-1-en-3-one?
The InChIKey is DFCJHYMXKPEBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS2/c1-3-5-8-12-13-9-6-7-10(11)4-2/h3-4H,1-2,5-9H2.
What are the key properties of 6-(but-3-enyldisulfanyl)hex-1-en-3-one?
6-(but-3-enyldisulfanyl)hex-1-en-3-one has a molecular weight of 216.37 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(but-3-enyldisulfanyl)hex-1-en-3-one is sourced from PubChem (CID 123153964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).