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

C10H12O2S — CID 14660781

IUPACprop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESC=CCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C10H12O2S/c1-2-5-12-10(11)9-7-3-4-8(6-7)13-9/h2-4,7-9H,1,5-6H2
InChIKeyWCGPSRICMBAMFT-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.78
Rot. Bonds3

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

prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 14660781) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID14660781
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Nameprop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESC=CCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C10H12O2S/c1-2-5-12-10(11)9-7-3-4-8(6-7)13-9/h2-4,7-9H,1,5-6H2
InChIKeyWCGPSRICMBAMFT-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.78
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

bis(prop-2-enyl) (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98168327
(3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid
CID 68953086
prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 174346682
bis(prop-2-enyl) cyclohexane-1,3-dicarboxylate
CID 22715247
bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 92525933
prop-2-enyl 2,3-dihydrothiophene-2-carboxylate
CID 67174971
prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 87574212
bis(prop-2-enyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 21184997
prop-2-enyl cyclododecanecarboxylate
CID 139624721
1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate
CID 22715251
prop-2-enyl oxetane-2-carboxylate
CID 174618210
4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952596

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 14660781) is prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is C=CCOC(=O)C1SC2C=CC1C2.
What is the InChIKey of prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is WCGPSRICMBAMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-2-5-12-10(11)9-7-3-4-8(6-7)13-9/h2-4,7-9H,1,5-6H2.
What are the key properties of prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 196.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 14660781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).