2-hexadecylsulfanylethanol

C18H38OS — CID 520033

IUPAC2-hexadecylsulfanylethanol
SMILESCCCCCCCCCCCCCCCCSCCO
InChIInChI=1S/C18H38OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19/h19H,2-18H2,1H3
InChIKeyPDOIABQTPMOHQQ-UHFFFAOYSA-N
MW302.57 g/mol
LogP6.19
Rot. Bonds17

About 2-hexadecylsulfanylethanol

2-hexadecylsulfanylethanol (PubChem CID 520033) has the molecular formula C18H38OS and a molecular weight of 302.57 g/mol. Its IUPAC name is 2-hexadecylsulfanylethanol.

Molecular Properties

Compound Name2-hexadecylsulfanylethanol
PubChem CID520033
Molecular FormulaC18H38OS
Molecular Weight302.57 g/mol
Exact Mass302.26
IUPAC Name2-hexadecylsulfanylethanol
SMILESCCCCCCCCCCCCCCCCSCCO
InChIInChI=1S/C18H38OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19/h19H,2-18H2,1H3
InChIKeyPDOIABQTPMOHQQ-UHFFFAOYSA-N
XLogP6.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.57
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tiadenol
CID 23403
2-(Octylthio)ethanol
CID 19079
2-(Decylthio)ethanol
CID 96654
Ethanol, 2-(dodecylthio)-
CID 73835
2-(Hexylthio)ethanol
CID 90519
2-(2-Dodecylsulfanylethoxy)ethanol
CID 61574
2-Hydroxyethyl heptyl sulfide
CID 141326
1-(Decylsulfanyl)propan-2-ol
CID 3024791
2-(Hexadecylsulfinyl)-ethanol
CID 4358267
2-(Octadecylsulfanyl)ethan-1-ol
CID 305444
1-(Dodecylthio)-2-propanol
CID 62290
3-Octadecylsulfanylpropane-1,2-diol
CID 245962

Frequently Asked Questions

What is the IUPAC name of 2-hexadecylsulfanylethanol?
The IUPAC name of 2-hexadecylsulfanylethanol (CID 520033) is 2-hexadecylsulfanylethanol.
What is the SMILES notation for 2-hexadecylsulfanylethanol?
The canonical SMILES for 2-hexadecylsulfanylethanol is CCCCCCCCCCCCCCCCSCCO.
What is the InChIKey of 2-hexadecylsulfanylethanol?
The InChIKey is PDOIABQTPMOHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19/h19H,2-18H2,1H3.
What are the key properties of 2-hexadecylsulfanylethanol?
2-hexadecylsulfanylethanol has a molecular weight of 302.57 g/mol, XLogP of 6.19, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylsulfanylethanol is sourced from PubChem (CID 520033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).