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

C14H26OS2 — CID 12578591

IUPACdodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone
SMILESC=CC(CCCCCCCCC)SC(=O)SC
InChIInChI=1S/C14H26OS2/c1-4-6-7-8-9-10-11-12-13(5-2)17-14(15)16-3/h5,13H,2,4,6-12H2,1,3H3
InChIKeyNRPSHBYVBDINFN-UHFFFAOYSA-N
MW274.49 g/mol
LogP5.90
Rot. Bonds10

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

dodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone (PubChem CID 12578591) has the molecular formula C14H26OS2 and a molecular weight of 274.49 g/mol. Its IUPAC name is dodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone.

Molecular Properties

Compound Namedodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone
PubChem CID12578591
Molecular FormulaC14H26OS2
Molecular Weight274.49 g/mol
Exact Mass274.14
IUPAC Namedodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone
SMILESC=CC(CCCCCCCCC)SC(=O)SC
InChIInChI=1S/C14H26OS2/c1-4-6-7-8-9-10-11-12-13(5-2)17-14(15)16-3/h5,13H,2,4,6-12H2,1,3H3
InChIKeyNRPSHBYVBDINFN-UHFFFAOYSA-N
XLogP5.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.49
LogP ≤ 55.90
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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Related Compounds

S-oct-7-enyl ethanethioate
CID 536587
Hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone
CID 12578590
4-Hexyl-[1,3]dithiol-2-one
CID 12602787
(E)-1-propylsulfanyldec-1-ene
CID 12977961
10-Methylsulfanyldec-1-ene
CID 10375189
S-non-8-enyl ethanethioate
CID 10856513
11-(Methylsulfanyl)undec-1-ene
CID 14907100
S-Undec-10-en-1-yl ethanethioate
CID 15481055
3-Methylsulfanylnon-1-ene
CID 85835752
S-Methyl S-tridec-1-en-3-yl carbonodithioate
CID 86616344
9-Methylsulfanylnon-1-ene
CID 87245786
S-prop-2-enyl 2-(oct-1-en-4-yldisulfanyl)ethanethioate
CID 87502224

Frequently Asked Questions

What is the IUPAC name of dodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone?
The IUPAC name of dodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone (CID 12578591) is dodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone.
What is the SMILES notation for dodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone?
The canonical SMILES for dodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone is C=CC(CCCCCCCCC)SC(=O)SC.
What is the InChIKey of dodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone?
The InChIKey is NRPSHBYVBDINFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26OS2/c1-4-6-7-8-9-10-11-12-13(5-2)17-14(15)16-3/h5,13H,2,4,6-12H2,1,3H3.
What are the key properties of dodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone?
dodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone has a molecular weight of 274.49 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone is sourced from PubChem (CID 12578591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).