octadecane-1-thiol

C18H38S — CID 17905

IUPACoctadecane-1-thiol
SMILESCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
InChIKeyQJAOYSPHSNGHNC-UHFFFAOYSA-N
MW286.57 g/mol
LogP7.18
Rot. Bonds16

About octadecane-1-thiol

octadecane-1-thiol (PubChem CID 17905) has the molecular formula C18H38S and a molecular weight of 286.57 g/mol. Its IUPAC name is octadecane-1-thiol.

Molecular Properties

Compound Nameoctadecane-1-thiol
PubChem CID17905
Molecular FormulaC18H38S
Molecular Weight286.57 g/mol
Exact Mass286.27
IUPAC Nameoctadecane-1-thiol
SMILESCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
InChIKeyQJAOYSPHSNGHNC-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.57
LogP ≤ 57.18
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

1-Octanethiol
CID 8144
1-Dodecanethiol
CID 8195
1-Decanethiol
CID 8917
Disulfide, dioctadecyl
CID 75627
Hexadecanethiol
CID 18015
1-Tetradecanethiol
CID 64677
1-Tridecanethiol
CID 29634
1-Nonanethiol
CID 15077
1-Undecanethiol
CID 62570
Pentadecane-1-thiol
CID 91373
Bis(dodecylthio)dimethylstannane
CID 9576105
Di-n-octyl disulfide
CID 69970

Frequently Asked Questions

What is the IUPAC name of octadecane-1-thiol?
The IUPAC name of octadecane-1-thiol (CID 17905) is octadecane-1-thiol.
What is the SMILES notation for octadecane-1-thiol?
The canonical SMILES for octadecane-1-thiol is CCCCCCCCCCCCCCCCCCS.
What is the InChIKey of octadecane-1-thiol?
The InChIKey is QJAOYSPHSNGHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3.
What are the key properties of octadecane-1-thiol?
octadecane-1-thiol has a molecular weight of 286.57 g/mol, XLogP of 7.18, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecane-1-thiol is sourced from PubChem (CID 17905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).