2-butoxy-3-methylthiirane

C7H14OS — CID 100969507

IUPAC2-butoxy-3-methylthiirane
SMILESCCCCOC1SC1C
InChIInChI=1S/C7H14OS/c1-3-4-5-8-7-6(2)9-7/h6-7H,3-5H2,1-2H3
InChIKeyIRFIWYFFDABQRE-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.26
Rot. Bonds4

About 2-butoxy-3-methylthiirane

2-butoxy-3-methylthiirane (PubChem CID 100969507) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 2-butoxy-3-methylthiirane.

Molecular Properties

Compound Name2-butoxy-3-methylthiirane
PubChem CID100969507
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name2-butoxy-3-methylthiirane
SMILESCCCCOC1SC1C
InChIInChI=1S/C7H14OS/c1-3-4-5-8-7-6(2)9-7/h6-7H,3-5H2,1-2H3
InChIKeyIRFIWYFFDABQRE-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butoxy-3-methylthiirane?
The IUPAC name of 2-butoxy-3-methylthiirane (CID 100969507) is 2-butoxy-3-methylthiirane.
What is the SMILES notation for 2-butoxy-3-methylthiirane?
The canonical SMILES for 2-butoxy-3-methylthiirane is CCCCOC1SC1C.
What is the InChIKey of 2-butoxy-3-methylthiirane?
The InChIKey is IRFIWYFFDABQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-3-4-5-8-7-6(2)9-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-butoxy-3-methylthiirane?
2-butoxy-3-methylthiirane has a molecular weight of 146.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-methylthiirane is sourced from PubChem (CID 100969507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).