2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate

C12H20O2S — CID 118447671

IUPAC2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate
SMILESCC(=O)OCCC1(C)C=CC(C(C)C)S1
InChIInChI=1S/C12H20O2S/c1-9(2)11-5-6-12(4,15-11)7-8-14-10(3)13/h5-6,9,11H,7-8H2,1-4H3
InChIKeyUJSKSDFVSJUVML-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.03
Rot. Bonds4

About 2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate

2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate (PubChem CID 118447671) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate
PubChem CID118447671
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate
SMILESCC(=O)OCCC1(C)C=CC(C(C)C)S1
InChIInChI=1S/C12H20O2S/c1-9(2)11-5-6-12(4,15-11)7-8-14-10(3)13/h5-6,9,11H,7-8H2,1-4H3
InChIKeyUJSKSDFVSJUVML-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate?
The IUPAC name of 2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate (CID 118447671) is 2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate.
What is the SMILES notation for 2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate?
The canonical SMILES for 2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate is CC(=O)OCCC1(C)C=CC(C(C)C)S1.
What is the InChIKey of 2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate?
The InChIKey is UJSKSDFVSJUVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-9(2)11-5-6-12(4,15-11)7-8-14-10(3)13/h5-6,9,11H,7-8H2,1-4H3.
What are the key properties of 2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate?
2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate has a molecular weight of 228.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethyl acetate is sourced from PubChem (CID 118447671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).