2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane

C8H16O2S — CID 66335688

IUPAC2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane
SMILESCOCCCSCC1(C)CO1
InChIInChI=1S/C8H16O2S/c1-8(6-10-8)7-11-5-3-4-9-2/h3-7H2,1-2H3
InChIKeyLYURTOUWLUNJMP-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.54
Rot. Bonds6

About 2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane

2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane (PubChem CID 66335688) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane
PubChem CID66335688
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane
SMILESCOCCCSCC1(C)CO1
InChIInChI=1S/C8H16O2S/c1-8(6-10-8)7-11-5-3-4-9-2/h3-7H2,1-2H3
InChIKeyLYURTOUWLUNJMP-UHFFFAOYSA-N
XLogP1.54
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane?
The IUPAC name of 2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane (CID 66335688) is 2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane.
What is the SMILES notation for 2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane?
The canonical SMILES for 2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane is COCCCSCC1(C)CO1.
What is the InChIKey of 2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane?
The InChIKey is LYURTOUWLUNJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-8(6-10-8)7-11-5-3-4-9-2/h3-7H2,1-2H3.
What are the key properties of 2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane?
2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane has a molecular weight of 176.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanylmethyl)-2-methyloxirane is sourced from PubChem (CID 66335688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).