hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate

C14H20O2S — CID 14660793

IUPAChept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESC=CCCCCCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C14H20O2S/c1-2-3-4-5-6-9-16-14(15)13-11-7-8-12(10-11)17-13/h2,7-8,11-13H,1,3-6,9-10H2
InChIKeyBSSUGGFNCKPKNL-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.34
Rot. Bonds7

About hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate

hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 14660793) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Namehept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID14660793
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Namehept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESC=CCCCCCOC(=O)C1SC2C=CC1C2
InChIInChI=1S/C14H20O2S/c1-2-3-4-5-6-9-16-14(15)13-11-7-8-12(10-11)17-13/h2,7-8,11-13H,1,3-6,9-10H2
InChIKeyBSSUGGFNCKPKNL-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.34
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
Hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660790
Diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate
CID 14792534

Frequently Asked Questions

What is the IUPAC name of hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 14660793) is hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is C=CCCCCCOC(=O)C1SC2C=CC1C2.
What is the InChIKey of hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is BSSUGGFNCKPKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-2-3-4-5-6-9-16-14(15)13-11-7-8-12(10-11)17-13/h2,7-8,11-13H,1,3-6,9-10H2.
What are the key properties of hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate?
hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 252.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 14660793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).