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

C11H14O2S — CID 14660784

IUPACbut-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESC=CCCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C11H14O2S/c1-2-3-6-13-11(12)10-8-4-5-9(7-8)14-10/h2,4-5,8-10H,1,3,6-7H2
InChIKeyMEVPOHOXJJTZEX-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.17
Rot. Bonds4

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

but-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 14660784) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is but-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Namebut-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID14660784
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Namebut-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESC=CCCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C11H14O2S/c1-2-3-6-13-11(12)10-8-4-5-9(7-8)14-10/h2,4-5,8-10H,1,3,6-7H2
InChIKeyMEVPOHOXJJTZEX-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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 but-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of but-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 14660784) is but-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for but-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for but-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is C=CCCOC(=O)C1SC2C=CC1C2.
What is the InChIKey of but-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is MEVPOHOXJJTZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-2-3-6-13-11(12)10-8-4-5-9(7-8)14-10/h2,4-5,8-10H,1,3,6-7H2.
What are the key properties of but-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
but-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 210.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 14660784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).