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

C15H28OS2 — CID 86616344

IUPACmethylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone
SMILESC=CC(CCCCCCCCCC)SC(=O)SC
InChIInChI=1S/C15H28OS2/c1-4-6-7-8-9-10-11-12-13-14(5-2)18-15(16)17-3/h5,14H,2,4,6-13H2,1,3H3
InChIKeyIRXVIWMNPBPVDH-UHFFFAOYSA-N
MW288.52 g/mol
LogP6.29
Rot. Bonds11

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

methylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone (PubChem CID 86616344) has the molecular formula C15H28OS2 and a molecular weight of 288.52 g/mol. Its IUPAC name is methylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone.

Molecular Properties

Compound Namemethylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone
PubChem CID86616344
Molecular FormulaC15H28OS2
Molecular Weight288.52 g/mol
Exact Mass288.16
IUPAC Namemethylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone
SMILESC=CC(CCCCCCCCCC)SC(=O)SC
InChIInChI=1S/C15H28OS2/c1-4-6-7-8-9-10-11-12-13-14(5-2)18-15(16)17-3/h5,14H,2,4,6-13H2,1,3H3
InChIKeyIRXVIWMNPBPVDH-UHFFFAOYSA-N
XLogP6.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone?
The IUPAC name of methylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone (CID 86616344) is methylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone.
What is the SMILES notation for methylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone?
The canonical SMILES for methylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone is C=CC(CCCCCCCCCC)SC(=O)SC.
What is the InChIKey of methylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone?
The InChIKey is IRXVIWMNPBPVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28OS2/c1-4-6-7-8-9-10-11-12-13-14(5-2)18-15(16)17-3/h5,14H,2,4,6-13H2,1,3H3.
What are the key properties of methylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone?
methylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone has a molecular weight of 288.52 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl(tridec-1-en-3-ylsulfanyl)methanone is sourced from PubChem (CID 86616344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).