dodecane-1-thiol

C12H26S — CID 8195

IUPACdodecane-1-thiol
SMILESCCCCCCCCCCCCS
InChIInChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
InChIKeyWNAHIZMDSQCWRP-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.84
Rot. Bonds10

About dodecane-1-thiol

dodecane-1-thiol (PubChem CID 8195) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is dodecane-1-thiol.

Molecular Properties

Compound Namedodecane-1-thiol
PubChem CID8195
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Namedodecane-1-thiol
SMILESCCCCCCCCCCCCS
InChIInChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
InChIKeyWNAHIZMDSQCWRP-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
CID 160700659
CID 160700659
iron;octane-1-thiol
CID 174785470
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
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 dodecane-1-thiol?
The IUPAC name of dodecane-1-thiol (CID 8195) is dodecane-1-thiol.
What is the SMILES notation for dodecane-1-thiol?
The canonical SMILES for dodecane-1-thiol is CCCCCCCCCCCCS.
What is the InChIKey of dodecane-1-thiol?
The InChIKey is WNAHIZMDSQCWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3.
What are the key properties of dodecane-1-thiol?
dodecane-1-thiol has a molecular weight of 202.41 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1-thiol is sourced from PubChem (CID 8195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).