Ethanol, 2-(dodecylthio)-

C14H30OS — CID 73835

IUPAC2-dodecylsulfanylethanol
SMILESCCCCCCCCCCCCSCCO
InChIInChI=1S/C14H30OS/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3
InChIKeyZPIRWAHWDCHWLM-UHFFFAOYSA-N
MW246.45 g/mol
LogP5.80
Rot. Bonds13

About Ethanol, 2-(dodecylthio)-

Ethanol, 2-(dodecylthio)- (PubChem CID 73835) has the molecular formula C14H30OS and a molecular weight of 246.45 g/mol. Its IUPAC name is 2-dodecylsulfanylethanol.

Molecular Properties

Compound NameEthanol, 2-(dodecylthio)-
PubChem CID73835
Molecular FormulaC14H30OS
Molecular Weight246.45 g/mol
Exact Mass246.20
IUPAC Name2-dodecylsulfanylethanol
SMILESCCCCCCCCCCCCSCCO
InChIInChI=1S/C14H30OS/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3
InChIKeyZPIRWAHWDCHWLM-UHFFFAOYSA-N
XLogP5.80
TPSA45.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms16
Complexity117

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.45
LogP ≤ 55.80
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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Frequently Asked Questions

What is the IUPAC name of Ethanol, 2-(dodecylthio)-?
The IUPAC name of Ethanol, 2-(dodecylthio)- (CID 73835) is 2-dodecylsulfanylethanol.
What is the SMILES notation for Ethanol, 2-(dodecylthio)-?
The canonical SMILES for Ethanol, 2-(dodecylthio)- is CCCCCCCCCCCCSCCO.
What is the InChIKey of Ethanol, 2-(dodecylthio)-?
The InChIKey is ZPIRWAHWDCHWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30OS/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3.
What are the key properties of Ethanol, 2-(dodecylthio)-?
Ethanol, 2-(dodecylthio)- has a molecular weight of 246.45 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Ethanol, 2-(dodecylthio)- is sourced from PubChem (CID 73835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).