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

C13H20O2S — CID 139998481

IUPAChexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCOC(=O)C1CC2C=CC1S2
InChIInChI=1S/C13H20O2S/c1-2-3-4-5-8-15-13(14)11-9-10-6-7-12(11)16-10/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyKAGKSULCEGMCCN-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.17
Rot. Bonds6

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

hexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139998481) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is hexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namehexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139998481
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Namehexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCOC(=O)C1CC2C=CC1S2
InChIInChI=1S/C13H20O2S/c1-2-3-4-5-8-15-13(14)11-9-10-6-7-12(11)16-10/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyKAGKSULCEGMCCN-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.17
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
dimethyl (1S,4R)-7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 44351094
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
Pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660787

Frequently Asked Questions

What is the IUPAC name of hexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of hexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139998481) is hexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for hexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for hexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCCCOC(=O)C1CC2C=CC1S2.
What is the InChIKey of hexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KAGKSULCEGMCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-2-3-4-5-8-15-13(14)11-9-10-6-7-12(11)16-10/h6-7,10-12H,2-5,8-9H2,1H3.
What are the key properties of hexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
hexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 240.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139998481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).