2-(oxan-4-ylmethylsulfanyl)ethanol

C8H16O2S — CID 62385533

IUPAC2-(oxan-4-ylmethylsulfanyl)ethanol
SMILESOCCSCC1CCOCC1
InChIInChI=1S/C8H16O2S/c9-3-6-11-7-8-1-4-10-5-2-8/h8-9H,1-7H2
InChIKeySNERYFMMZOSLMG-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.14
Rot. Bonds4

About 2-(oxan-4-ylmethylsulfanyl)ethanol

2-(oxan-4-ylmethylsulfanyl)ethanol (PubChem CID 62385533) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-(oxan-4-ylmethylsulfanyl)ethanol.

Molecular Properties

Compound Name2-(oxan-4-ylmethylsulfanyl)ethanol
PubChem CID62385533
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2-(oxan-4-ylmethylsulfanyl)ethanol
SMILESOCCSCC1CCOCC1
InChIInChI=1S/C8H16O2S/c9-3-6-11-7-8-1-4-10-5-2-8/h8-9H,1-7H2
InChIKeySNERYFMMZOSLMG-UHFFFAOYSA-N
XLogP1.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(oxan-4-ylmethylsulfanyl)ethanol?
The IUPAC name of 2-(oxan-4-ylmethylsulfanyl)ethanol (CID 62385533) is 2-(oxan-4-ylmethylsulfanyl)ethanol.
What is the SMILES notation for 2-(oxan-4-ylmethylsulfanyl)ethanol?
The canonical SMILES for 2-(oxan-4-ylmethylsulfanyl)ethanol is OCCSCC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylmethylsulfanyl)ethanol?
The InChIKey is SNERYFMMZOSLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c9-3-6-11-7-8-1-4-10-5-2-8/h8-9H,1-7H2.
What are the key properties of 2-(oxan-4-ylmethylsulfanyl)ethanol?
2-(oxan-4-ylmethylsulfanyl)ethanol has a molecular weight of 176.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethylsulfanyl)ethanol is sourced from PubChem (CID 62385533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).