hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone

C8H14OS2 — CID 12578590

IUPAChex-1-en-3-ylsulfanyl(methylsulfanyl)methanone
SMILESC=CC(CCC)SC(=O)SC
InChIInChI=1S/C8H14OS2/c1-4-6-7(5-2)11-8(9)10-3/h5,7H,2,4,6H2,1,3H3
InChIKeyIIFFNGFGIVUHGM-UHFFFAOYSA-N
MW190.33 g/mol
LogP3.56
Rot. Bonds4

About hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone

hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone (PubChem CID 12578590) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone.

Molecular Properties

Compound Namehex-1-en-3-ylsulfanyl(methylsulfanyl)methanone
PubChem CID12578590
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Namehex-1-en-3-ylsulfanyl(methylsulfanyl)methanone
SMILESC=CC(CCC)SC(=O)SC
InChIInChI=1S/C8H14OS2/c1-4-6-7(5-2)11-8(9)10-3/h5,7H,2,4,6H2,1,3H3
InChIKeyIIFFNGFGIVUHGM-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone?
The IUPAC name of hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone (CID 12578590) is hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone.
What is the SMILES notation for hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone?
The canonical SMILES for hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone is C=CC(CCC)SC(=O)SC.
What is the InChIKey of hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone?
The InChIKey is IIFFNGFGIVUHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-4-6-7(5-2)11-8(9)10-3/h5,7H,2,4,6H2,1,3H3.
What are the key properties of hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone?
hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone has a molecular weight of 190.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone is sourced from PubChem (CID 12578590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).