dodecane-1-thiol;methanol

C13H30OS — CID 160961310

IUPACdodecane-1-thiol;methanol
SMILESCCCCCCCCCCCCS.CO
InChIInChI=1S/C12H26S.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2/h13H,2-12H2,1H3;2H,1H3
InChIKeySXAVNWOIWLTUHX-UHFFFAOYSA-N
MW234.45 g/mol
LogP4.45
Rot. Bonds10

About dodecane-1-thiol;methanol

dodecane-1-thiol;methanol (PubChem CID 160961310) has the molecular formula C13H30OS and a molecular weight of 234.45 g/mol. Its IUPAC name is dodecane-1-thiol;methanol.

Molecular Properties

Compound Namedodecane-1-thiol;methanol
PubChem CID160961310
Molecular FormulaC13H30OS
Molecular Weight234.45 g/mol
Exact Mass234.20
IUPAC Namedodecane-1-thiol;methanol
SMILESCCCCCCCCCCCCS.CO
InChIInChI=1S/C12H26S.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2/h13H,2-12H2,1H3;2H,1H3
InChIKeySXAVNWOIWLTUHX-UHFFFAOYSA-N
XLogP4.45
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.45
LogP ≤ 54.45
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
octadecane-1-thiol;octane-1-thiol
CID 158706451
decane-1-thiol;undecane-1-thiol
CID 174806736
dodecane-1-thiol
CID 8195
dodecane-1-thiol;ethanol
CID 87337788
ethanol;tetradecane-1-thiol
CID 174895304
dodecane-1-thiol;palladium
CID 174472866
bis(octadecane-1-thiol);zinc
CID 87094547
bis(dodecane-1-thiol);zinc
CID 87094417
cobalt;dodecane-1-thiol
CID 158588427
iron;octane-1-thiol
CID 174785470
CID 160700659
CID 160700659

Frequently Asked Questions

What is the IUPAC name of dodecane-1-thiol;methanol?
The IUPAC name of dodecane-1-thiol;methanol (CID 160961310) is dodecane-1-thiol;methanol.
What is the SMILES notation for dodecane-1-thiol;methanol?
The canonical SMILES for dodecane-1-thiol;methanol is CCCCCCCCCCCCS.CO.
What is the InChIKey of dodecane-1-thiol;methanol?
The InChIKey is SXAVNWOIWLTUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2/h13H,2-12H2,1H3;2H,1H3.
What are the key properties of dodecane-1-thiol;methanol?
dodecane-1-thiol;methanol has a molecular weight of 234.45 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1-thiol;methanol is sourced from PubChem (CID 160961310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).