dec-1-ene-1-thiol;dodec-1-ene-1-thiol

C22H44S2 — CID 173418388

IUPACdec-1-ene-1-thiol;dodec-1-ene-1-thiol
SMILESCCCCCCCCC=CS.CCCCCCCCCCC=CS
InChIInChI=1S/C12H24S.C10H20S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9-10-11/h11-13H,2-10H2,1H3;9-11H,2-8H2,1H3
InChIKeyDBQPDMYFNKLURC-UHFFFAOYSA-N
MW372.73 g/mol
LogP9.14
Rot. Bonds16

About dec-1-ene-1-thiol;dodec-1-ene-1-thiol

dec-1-ene-1-thiol;dodec-1-ene-1-thiol (PubChem CID 173418388) has the molecular formula C22H44S2 and a molecular weight of 372.73 g/mol. Its IUPAC name is dec-1-ene-1-thiol;dodec-1-ene-1-thiol.

Molecular Properties

Compound Namedec-1-ene-1-thiol;dodec-1-ene-1-thiol
PubChem CID173418388
Molecular FormulaC22H44S2
Molecular Weight372.73 g/mol
Exact Mass372.29
IUPAC Namedec-1-ene-1-thiol;dodec-1-ene-1-thiol
SMILESCCCCCCCCC=CS.CCCCCCCCCCC=CS
InChIInChI=1S/C12H24S.C10H20S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9-10-11/h11-13H,2-10H2,1H3;9-11H,2-8H2,1H3
InChIKeyDBQPDMYFNKLURC-UHFFFAOYSA-N
XLogP9.14
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.73
LogP ≤ 59.14
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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Related Compounds

(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(24Z)-hexatriaconta-9,24-diene
CID 173127472
(Z)-heptacos-11-ene
CID 56936074

Frequently Asked Questions

What is the IUPAC name of dec-1-ene-1-thiol;dodec-1-ene-1-thiol?
The IUPAC name of dec-1-ene-1-thiol;dodec-1-ene-1-thiol (CID 173418388) is dec-1-ene-1-thiol;dodec-1-ene-1-thiol.
What is the SMILES notation for dec-1-ene-1-thiol;dodec-1-ene-1-thiol?
The canonical SMILES for dec-1-ene-1-thiol;dodec-1-ene-1-thiol is CCCCCCCCC=CS.CCCCCCCCCCC=CS.
What is the InChIKey of dec-1-ene-1-thiol;dodec-1-ene-1-thiol?
The InChIKey is DBQPDMYFNKLURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S.C10H20S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9-10-11/h11-13H,2-10H2,1H3;9-11H,2-8H2,1H3.
What are the key properties of dec-1-ene-1-thiol;dodec-1-ene-1-thiol?
dec-1-ene-1-thiol;dodec-1-ene-1-thiol has a molecular weight of 372.73 g/mol, XLogP of 9.14, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dec-1-ene-1-thiol;dodec-1-ene-1-thiol is sourced from PubChem (CID 173418388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).