dodec-1-ene-1,1-dithiol

C12H24S2 — CID 142758314

IUPACdodec-1-ene-1,1-dithiol
SMILESCCCCCCCCCCC=C(S)S
InChIInChI=1S/C12H24S2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h11,13-14H,2-10H2,1H3
InChIKeyYHVQVIFNHYEZSV-UHFFFAOYSA-N
MW232.46 g/mol
LogP5.22
Rot. Bonds9

About dodec-1-ene-1,1-dithiol

dodec-1-ene-1,1-dithiol (PubChem CID 142758314) has the molecular formula C12H24S2 and a molecular weight of 232.46 g/mol. Its IUPAC name is dodec-1-ene-1,1-dithiol.

Molecular Properties

Compound Namedodec-1-ene-1,1-dithiol
PubChem CID142758314
Molecular FormulaC12H24S2
Molecular Weight232.46 g/mol
Exact Mass232.13
IUPAC Namedodec-1-ene-1,1-dithiol
SMILESCCCCCCCCCCC=C(S)S
InChIInChI=1S/C12H24S2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h11,13-14H,2-10H2,1H3
InChIKeyYHVQVIFNHYEZSV-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.46
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodec-1-ene-1,1-dithiol?
The IUPAC name of dodec-1-ene-1,1-dithiol (CID 142758314) is dodec-1-ene-1,1-dithiol.
What is the SMILES notation for dodec-1-ene-1,1-dithiol?
The canonical SMILES for dodec-1-ene-1,1-dithiol is CCCCCCCCCCC=C(S)S.
What is the InChIKey of dodec-1-ene-1,1-dithiol?
The InChIKey is YHVQVIFNHYEZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h11,13-14H,2-10H2,1H3.
What are the key properties of dodec-1-ene-1,1-dithiol?
dodec-1-ene-1,1-dithiol has a molecular weight of 232.46 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-1-ene-1,1-dithiol is sourced from PubChem (CID 142758314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).