3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate

C12H16O2S — CID 14002997

IUPAC3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCC(C)=CCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C12H16O2S/c1-8(2)5-6-14-12(13)11-9-3-4-10(7-9)15-11/h3-5,9-11H,6-7H2,1-2H3
InChIKeyOFPKDOBMMRVZBP-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.56
Rot. Bonds3

About 3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate

3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 14002997) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID14002997
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCC(C)=CCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C12H16O2S/c1-8(2)5-6-14-12(13)11-9-3-4-10(7-9)15-11/h3-5,9-11H,6-7H2,1-2H3
InChIKeyOFPKDOBMMRVZBP-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.56
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
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
Diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate
CID 14792534
ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 162417086
[(1S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
CID 162417251

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of 3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 14002997) is 3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for 3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for 3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is CC(C)=CCOC(=O)C1SC2C=CC1C2.
What is the InChIKey of 3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is OFPKDOBMMRVZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8(2)5-6-14-12(13)11-9-3-4-10(7-9)15-11/h3-5,9-11H,6-7H2,1-2H3.
What are the key properties of 3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 224.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 14002997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).