octadecane-1-thiol;octane-1-thiol

C26H56S2 — CID 158706451

IUPACoctadecane-1-thiol;octane-1-thiol
SMILESCCCCCCCCCCCCCCCCCCS.CCCCCCCCS
InChIInChI=1S/C18H38S.C8H18S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9/h19H,2-18H2,1H3;9H,2-8H2,1H3
InChIKeyIIEBWVIPWBXRLE-UHFFFAOYSA-N
MW432.87 g/mol
LogP10.45
Rot. Bonds22

About octadecane-1-thiol;octane-1-thiol

octadecane-1-thiol;octane-1-thiol (PubChem CID 158706451) has the molecular formula C26H56S2 and a molecular weight of 432.87 g/mol. Its IUPAC name is octadecane-1-thiol;octane-1-thiol.

Molecular Properties

Compound Nameoctadecane-1-thiol;octane-1-thiol
PubChem CID158706451
Molecular FormulaC26H56S2
Molecular Weight432.87 g/mol
Exact Mass432.38
IUPAC Nameoctadecane-1-thiol;octane-1-thiol
SMILESCCCCCCCCCCCCCCCCCCS.CCCCCCCCS
InChIInChI=1S/C18H38S.C8H18S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9/h19H,2-18H2,1H3;9H,2-8H2,1H3
InChIKeyIIEBWVIPWBXRLE-UHFFFAOYSA-N
XLogP10.45
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.87
LogP ≤ 510.45
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

decane-1-thiol
CID 8917
decane-1-thiol;undecane-1-thiol
CID 174806736
dodecane-1-thiol
CID 8195
cobalt;dodecane-1-thiol
CID 158588427
dodecane-1-thiol;palladium
CID 174472866
bis(octadecane-1-thiol);zinc
CID 87094547
bis(dodecane-1-thiol);zinc
CID 87094417
CID 160700659
CID 160700659
iron;octane-1-thiol
CID 174785470
dodecane-1-thiol;methanol
CID 160961310
potassium;dodecane-1-thiol;hydride
CID 173164517
bis(pentane-1-thiol);zinc
CID 87496779

Frequently Asked Questions

What is the IUPAC name of octadecane-1-thiol;octane-1-thiol?
The IUPAC name of octadecane-1-thiol;octane-1-thiol (CID 158706451) is octadecane-1-thiol;octane-1-thiol.
What is the SMILES notation for octadecane-1-thiol;octane-1-thiol?
The canonical SMILES for octadecane-1-thiol;octane-1-thiol is CCCCCCCCCCCCCCCCCCS.CCCCCCCCS.
What is the InChIKey of octadecane-1-thiol;octane-1-thiol?
The InChIKey is IIEBWVIPWBXRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38S.C8H18S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9/h19H,2-18H2,1H3;9H,2-8H2,1H3.
What are the key properties of octadecane-1-thiol;octane-1-thiol?
octadecane-1-thiol;octane-1-thiol has a molecular weight of 432.87 g/mol, XLogP of 10.45, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecane-1-thiol;octane-1-thiol is sourced from PubChem (CID 158706451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).