ethanol;tetradecane-1-thiol

C16H36OS — CID 174895304

IUPACethanol;tetradecane-1-thiol
SMILESCCCCCCCCCCCCCCS.CCO
InChIInChI=1S/C14H30S.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-3/h15H,2-14H2,1H3;3H,2H2,1H3
InChIKeyXIKPISOJJGNQLV-UHFFFAOYSA-N
MW276.53 g/mol
LogP5.62
Rot. Bonds12

About ethanol;tetradecane-1-thiol

ethanol;tetradecane-1-thiol (PubChem CID 174895304) has the molecular formula C16H36OS and a molecular weight of 276.53 g/mol. Its IUPAC name is ethanol;tetradecane-1-thiol.

Molecular Properties

Compound Nameethanol;tetradecane-1-thiol
PubChem CID174895304
Molecular FormulaC16H36OS
Molecular Weight276.53 g/mol
Exact Mass276.25
IUPAC Nameethanol;tetradecane-1-thiol
SMILESCCCCCCCCCCCCCCS.CCO
InChIInChI=1S/C14H30S.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-3/h15H,2-14H2,1H3;3H,2H2,1H3
InChIKeyXIKPISOJJGNQLV-UHFFFAOYSA-N
XLogP5.62
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.53
LogP ≤ 55.62
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

dodecane-1-thiol;ethanol
CID 87337788
dodecane-1-thiol;methanol
CID 160961310
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
dodecane-1-thiol;palladium
CID 174472866
bis(octadecane-1-thiol);zinc
CID 87094547
bis(dodecane-1-thiol);zinc
CID 87094417
iron;octane-1-thiol
CID 174785470
CID 160700659
CID 160700659

Frequently Asked Questions

What is the IUPAC name of ethanol;tetradecane-1-thiol?
The IUPAC name of ethanol;tetradecane-1-thiol (CID 174895304) is ethanol;tetradecane-1-thiol.
What is the SMILES notation for ethanol;tetradecane-1-thiol?
The canonical SMILES for ethanol;tetradecane-1-thiol is CCCCCCCCCCCCCCS.CCO.
What is the InChIKey of ethanol;tetradecane-1-thiol?
The InChIKey is XIKPISOJJGNQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-3/h15H,2-14H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;tetradecane-1-thiol?
ethanol;tetradecane-1-thiol has a molecular weight of 276.53 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;tetradecane-1-thiol is sourced from PubChem (CID 174895304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).