[(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate

C9H12O2S — CID 162417251

IUPAC[(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
SMILESCC(=O)OCC1S[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O2S/c1-6(10)11-5-9-7-2-3-8(4-7)12-9/h2-3,7-9H,4-5H2,1H3/t7-,8+,9?/m0/s1
InChIKeyJTUNXMKPIXLTIB-ZQTLJVIJSA-N
MW184.26 g/mol
LogP1.61
Rot. Bonds2

About [(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate

[(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate (PubChem CID 162417251) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is [(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
PubChem CID162417251
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name[(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
SMILESCC(=O)OCC1S[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O2S/c1-6(10)11-5-9-7-2-3-8(4-7)12-9/h2-3,7-9H,4-5H2,1H3/t7-,8+,9?/m0/s1
InChIKeyJTUNXMKPIXLTIB-ZQTLJVIJSA-N
XLogP1.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.61
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

Ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122696
ethyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122698
3-Methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002997
4-Methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002999
Methyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14141693
Prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660781
But-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660784
Pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660787
Hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660790
Hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660793
ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 162417086
Tert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21701036

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate?
The IUPAC name of [(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate (CID 162417251) is [(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate.
What is the SMILES notation for [(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate?
The canonical SMILES for [(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate is CC(=O)OCC1S[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate?
The InChIKey is JTUNXMKPIXLTIB-ZQTLJVIJSA-N. The full InChI is InChI=1S/C9H12O2S/c1-6(10)11-5-9-7-2-3-8(4-7)12-9/h2-3,7-9H,4-5H2,1H3/t7-,8+,9?/m0/s1.
What are the key properties of [(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate?
[(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate has a molecular weight of 184.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate is sourced from PubChem (CID 162417251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).