2-(octoxymethyl)-2,3-dihydrothiophene

C13H24OS — CID 91418087

IUPAC2-(octoxymethyl)-2,3-dihydrothiophene
SMILESCCCCCCCCOCC1CC=CS1
InChIInChI=1S/C13H24OS/c1-2-3-4-5-6-7-10-14-12-13-9-8-11-15-13/h8,11,13H,2-7,9-10,12H2,1H3
InChIKeyGEOFLDBLASFUBV-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.38
Rot. Bonds9

About 2-(octoxymethyl)-2,3-dihydrothiophene

2-(octoxymethyl)-2,3-dihydrothiophene (PubChem CID 91418087) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 2-(octoxymethyl)-2,3-dihydrothiophene.

Molecular Properties

Compound Name2-(octoxymethyl)-2,3-dihydrothiophene
PubChem CID91418087
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name2-(octoxymethyl)-2,3-dihydrothiophene
SMILESCCCCCCCCOCC1CC=CS1
InChIInChI=1S/C13H24OS/c1-2-3-4-5-6-7-10-14-12-13-9-8-11-15-13/h8,11,13H,2-7,9-10,12H2,1H3
InChIKeyGEOFLDBLASFUBV-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
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 2-(octoxymethyl)-2,3-dihydrothiophene?
The IUPAC name of 2-(octoxymethyl)-2,3-dihydrothiophene (CID 91418087) is 2-(octoxymethyl)-2,3-dihydrothiophene.
What is the SMILES notation for 2-(octoxymethyl)-2,3-dihydrothiophene?
The canonical SMILES for 2-(octoxymethyl)-2,3-dihydrothiophene is CCCCCCCCOCC1CC=CS1.
What is the InChIKey of 2-(octoxymethyl)-2,3-dihydrothiophene?
The InChIKey is GEOFLDBLASFUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-2-3-4-5-6-7-10-14-12-13-9-8-11-15-13/h8,11,13H,2-7,9-10,12H2,1H3.
What are the key properties of 2-(octoxymethyl)-2,3-dihydrothiophene?
2-(octoxymethyl)-2,3-dihydrothiophene has a molecular weight of 228.40 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octoxymethyl)-2,3-dihydrothiophene is sourced from PubChem (CID 91418087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).