2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate

C12H18O2S — CID 156682385

IUPAC2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1C2C=CC(S2)C1C
InChIInChI=1S/C12H18O2S/c1-7-9-5-6-10(15-9)11(7)12(3,4)14-8(2)13/h5-7,9-11H,1-4H3
InChIKeyWZASTLACGGLKDI-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.63
Rot. Bonds2

About 2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate

2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate (PubChem CID 156682385) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate
PubChem CID156682385
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1C2C=CC(S2)C1C
InChIInChI=1S/C12H18O2S/c1-7-9-5-6-10(15-9)11(7)12(3,4)14-8(2)13/h5-7,9-11H,1-4H3
InChIKeyWZASTLACGGLKDI-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
CID 162417251
[(3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl] acetate
CID 10901748
(3,7-Dimethyl-1-propan-2-ylsulfanyloct-6-en-3-yl) acetate
CID 14153384
3-[(2-Methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 20686267
Tert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21701036
1,1-Dimethylethyl 2-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21701047
Ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 70248872
Methyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132040322
2-Cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one
CID 139899548
Ethyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139998299
4-Methylpentyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139998354
2-Methylpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139998372

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate?
The IUPAC name of 2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate (CID 156682385) is 2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate.
What is the SMILES notation for 2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate?
The canonical SMILES for 2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate is CC(=O)OC(C)(C)C1C2C=CC(S2)C1C.
What is the InChIKey of 2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate?
The InChIKey is WZASTLACGGLKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-7-9-5-6-10(15-9)11(7)12(3,4)14-8(2)13/h5-7,9-11H,1-4H3.
What are the key properties of 2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate?
2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate has a molecular weight of 226.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate is sourced from PubChem (CID 156682385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).