dodecane-1-thiol;ethanol

C14H32OS — CID 87337788

IUPACdodecane-1-thiol;ethanol
SMILESCCCCCCCCCCCCS.CCO
InChIInChI=1S/C12H26S.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3/h13H,2-12H2,1H3;3H,2H2,1H3
InChIKeyZMYTYFXKLRVXCC-UHFFFAOYSA-N
MW248.48 g/mol
LogP4.84
Rot. Bonds10

About dodecane-1-thiol;ethanol

dodecane-1-thiol;ethanol (PubChem CID 87337788) has the molecular formula C14H32OS and a molecular weight of 248.48 g/mol. Its IUPAC name is dodecane-1-thiol;ethanol.

Molecular Properties

Compound Namedodecane-1-thiol;ethanol
PubChem CID87337788
Molecular FormulaC14H32OS
Molecular Weight248.48 g/mol
Exact Mass248.22
IUPAC Namedodecane-1-thiol;ethanol
SMILESCCCCCCCCCCCCS.CCO
InChIInChI=1S/C12H26S.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3/h13H,2-12H2,1H3;3H,2H2,1H3
InChIKeyZMYTYFXKLRVXCC-UHFFFAOYSA-N
XLogP4.84
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.48
LogP ≤ 54.84
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

ethanol;tetradecane-1-thiol
CID 174895304
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 dodecane-1-thiol;ethanol?
The IUPAC name of dodecane-1-thiol;ethanol (CID 87337788) is dodecane-1-thiol;ethanol.
What is the SMILES notation for dodecane-1-thiol;ethanol?
The canonical SMILES for dodecane-1-thiol;ethanol is CCCCCCCCCCCCS.CCO.
What is the InChIKey of dodecane-1-thiol;ethanol?
The InChIKey is ZMYTYFXKLRVXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3/h13H,2-12H2,1H3;3H,2H2,1H3.
What are the key properties of dodecane-1-thiol;ethanol?
dodecane-1-thiol;ethanol has a molecular weight of 248.48 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1-thiol;ethanol is sourced from PubChem (CID 87337788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).