2-tert-butyl-3-ethylthiirane 1-oxide

C8H16OS — CID 89298004

IUPAC2-tert-butyl-3-ethylthiirane 1-oxide
SMILESCCC1C(C(C)(C)C)S1=O
InChIInChI=1S/C8H16OS/c1-5-6-7(10(6)9)8(2,3)4/h6-7H,5H2,1-4H3
InChIKeyKMCDKMAGZLIGBR-UHFFFAOYSA-N
MW160.28 g/mol
LogP1.94
Rot. Bonds1

About 2-tert-butyl-3-ethylthiirane 1-oxide

2-tert-butyl-3-ethylthiirane 1-oxide (PubChem CID 89298004) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 2-tert-butyl-3-ethylthiirane 1-oxide.

Molecular Properties

Compound Name2-tert-butyl-3-ethylthiirane 1-oxide
PubChem CID89298004
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name2-tert-butyl-3-ethylthiirane 1-oxide
SMILESCCC1C(C(C)(C)C)S1=O
InChIInChI=1S/C8H16OS/c1-5-6-7(10(6)9)8(2,3)4/h6-7H,5H2,1-4H3
InChIKeyKMCDKMAGZLIGBR-UHFFFAOYSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-3-ethylthiirane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-ethylthiirane 1-oxide?
The IUPAC name of 2-tert-butyl-3-ethylthiirane 1-oxide (CID 89298004) is 2-tert-butyl-3-ethylthiirane 1-oxide.
What is the SMILES notation for 2-tert-butyl-3-ethylthiirane 1-oxide?
The canonical SMILES for 2-tert-butyl-3-ethylthiirane 1-oxide is CCC1C(C(C)(C)C)S1=O.
What is the InChIKey of 2-tert-butyl-3-ethylthiirane 1-oxide?
The InChIKey is KMCDKMAGZLIGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-5-6-7(10(6)9)8(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-3-ethylthiirane 1-oxide?
2-tert-butyl-3-ethylthiirane 1-oxide has a molecular weight of 160.28 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-ethylthiirane 1-oxide is sourced from PubChem (CID 89298004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).