dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene

C18H36S2 — CID 174643113

IUPACdodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene
SMILESC=CCSCC=C.CCCCCCCCCCCCS
InChIInChI=1S/C12H26S.C6H10S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-5-7-6-4-2/h13H,2-12H2,1H3;3-4H,1-2,5-6H2
InChIKeyNHCXNCIDBDDBNG-UHFFFAOYSA-N
MW316.62 g/mol
LogP6.93
Rot. Bonds14

About dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene

dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene (PubChem CID 174643113) has the molecular formula C18H36S2 and a molecular weight of 316.62 g/mol. Its IUPAC name is dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene.

Molecular Properties

Compound Namedodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene
PubChem CID174643113
Molecular FormulaC18H36S2
Molecular Weight316.62 g/mol
Exact Mass316.23
IUPAC Namedodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene
SMILESC=CCSCC=C.CCCCCCCCCCCCS
InChIInChI=1S/C12H26S.C6H10S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-5-7-6-4-2/h13H,2-12H2,1H3;3-4H,1-2,5-6H2
InChIKeyNHCXNCIDBDDBNG-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.62
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene
CID 88666394
5-prop-2-enylsulfanylpentane-1-thiol
CID 130508037
decane-1-thiol
CID 8917
octadecane-1-thiol;octane-1-thiol
CID 158706451
decane-1-thiol;undecane-1-thiol
CID 174806736
dodecane-1-thiol
CID 8195
cobalt;dodecane-1-thiol
CID 158588427
CID 160700659
CID 160700659
iron;octane-1-thiol
CID 174785470
bis(octadecane-1-thiol);zinc
CID 87094547
bis(dodecane-1-thiol);zinc
CID 87094417
dodecane-1-thiol;palladium
CID 174472866

Frequently Asked Questions

What is the IUPAC name of dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene?
The IUPAC name of dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene (CID 174643113) is dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene.
What is the SMILES notation for dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene?
The canonical SMILES for dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene is C=CCSCC=C.CCCCCCCCCCCCS.
What is the InChIKey of dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene?
The InChIKey is NHCXNCIDBDDBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S.C6H10S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-5-7-6-4-2/h13H,2-12H2,1H3;3-4H,1-2,5-6H2.
What are the key properties of dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene?
dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene has a molecular weight of 316.62 g/mol, XLogP of 6.93, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1-thiol;3-prop-2-enylsulfanylprop-1-ene is sourced from PubChem (CID 174643113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).