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

C13H18O2S — CID 14660790

IUPAChex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESC=CCCCCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C13H18O2S/c1-2-3-4-5-8-15-13(14)12-10-6-7-11(9-10)16-12/h2,6-7,10-12H,1,3-5,8-9H2
InChIKeyBOWMCCLOBSVRSH-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.95
Rot. Bonds6

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

hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 14660790) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Namehex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID14660790
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Namehex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESC=CCCCCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C13H18O2S/c1-2-3-4-5-8-15-13(14)12-10-6-7-11(9-10)16-12/h2,6-7,10-12H,1,3-5,8-9H2
InChIKeyBOWMCCLOBSVRSH-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

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
Pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660787
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 hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 14660790) is hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is C=CCCCCOC(=O)C1SC2C=CC1C2.
What is the InChIKey of hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is BOWMCCLOBSVRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-2-3-4-5-8-15-13(14)12-10-6-7-11(9-10)16-12/h2,6-7,10-12H,1,3-5,8-9H2.
What are the key properties of hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 238.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 14660790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).