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

C13H18O2S — CID 14002999

IUPAC4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCC(C)=CCCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C13H18O2S/c1-9(2)4-3-7-15-13(14)12-10-5-6-11(8-10)16-12/h4-6,10-12H,3,7-8H2,1-2H3
InChIKeyGYRGWCCNMXZMRL-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.95
Rot. Bonds4

About 4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate

4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 14002999) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Name4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID14002999
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCC(C)=CCCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C13H18O2S/c1-9(2)4-3-7-15-13(14)12-10-5-6-11(8-10)16-12/h4-6,10-12H,3,7-8H2,1-2H3
InChIKeyGYRGWCCNMXZMRL-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.95
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-(2,4,5-trimethyl-3,6-dihydrothiopyran-2-yl)acetate
CID 24977815
methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate
CID 11010140
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
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

Frequently Asked Questions

What is the IUPAC name of 4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of 4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 14002999) is 4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for 4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for 4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is CC(C)=CCCOC(=O)C1SC2C=CC1C2.
What is the InChIKey of 4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is GYRGWCCNMXZMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9(2)4-3-7-15-13(14)12-10-5-6-11(8-10)16-12/h4-6,10-12H,3,7-8H2,1-2H3.
What are the key properties of 4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 238.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 14002999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).