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

C12H16O2S — CID 14660787

IUPACpent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESC=CCCCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C12H16O2S/c1-2-3-4-7-14-12(13)11-9-5-6-10(8-9)15-11/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeySFRVFIMBNUCAIL-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.56
Rot. Bonds5

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

pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 14660787) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Namepent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID14660787
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namepent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESC=CCCCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C12H16O2S/c1-2-3-4-7-14-12(13)11-9-5-6-10(8-9)15-11/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeySFRVFIMBNUCAIL-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(Cyclohex-3-ene-1-carbonyloxy)ethylsulfanyl]ethyl cyclohex-3-ene-1-carboxylate
CID 235355
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
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
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 pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 14660787) is pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is C=CCCCOC(=O)C1SC2C=CC1C2.
What is the InChIKey of pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is SFRVFIMBNUCAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-2-3-4-7-14-12(13)11-9-5-6-10(8-9)15-11/h2,5-6,9-11H,1,3-4,7-8H2.
What are the key properties of pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 224.32 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 14660787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).