propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H14O2S — CID 139998427

IUPACpropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCOC(=O)C1CC2C=CC1S2
InChIInChI=1S/C10H14O2S/c1-2-5-12-10(11)8-6-7-3-4-9(8)13-7/h3-4,7-9H,2,5-6H2,1H3
InChIKeyAUWPSGBTJHRJFF-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.00
Rot. Bonds3

About propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate

propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139998427) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namepropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139998427
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Namepropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCOC(=O)C1CC2C=CC1S2
InChIInChI=1S/C10H14O2S/c1-2-5-12-10(11)8-6-7-3-4-9(8)13-7/h3-4,7-9H,2,5-6H2,1H3
InChIKeyAUWPSGBTJHRJFF-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.00
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

2-[2-(Cyclohex-3-ene-1-carbonyloxy)ethylsulfanyl]ethyl cyclohex-3-ene-1-carboxylate
CID 235355
dimethyl (1S,4R)-7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 44351094
Methyl hydrogen 7-thiabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 558540
Dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 558725
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

Frequently Asked Questions

What is the IUPAC name of propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139998427) is propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCOC(=O)C1CC2C=CC1S2.
What is the InChIKey of propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is AUWPSGBTJHRJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-2-5-12-10(11)8-6-7-3-4-9(8)13-7/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 198.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139998427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).