2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate

C11H16O2S — CID 155137754

IUPAC2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate
SMILESCC(=O)OCSCC1CC2C=CC1C2
InChIInChI=1S/C11H16O2S/c1-8(12)13-7-14-6-11-5-9-2-3-10(11)4-9/h2-3,9-11H,4-7H2,1H3
InChIKeyYWTGUGILHSPOMD-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.45
Rot. Bonds4

About 2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate

2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate (PubChem CID 155137754) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate
PubChem CID155137754
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate
SMILESCC(=O)OCSCC1CC2C=CC1C2
InChIInChI=1S/C11H16O2S/c1-8(12)13-7-14-6-11-5-9-2-3-10(11)4-9/h2-3,9-11H,4-7H2,1H3
InChIKeyYWTGUGILHSPOMD-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate (CID 155137754) is 2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate is CC(=O)OCSCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate?
The InChIKey is YWTGUGILHSPOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-8(12)13-7-14-6-11-5-9-2-3-10(11)4-9/h2-3,9-11H,4-7H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate?
2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate has a molecular weight of 212.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethylsulfanylmethyl acetate is sourced from PubChem (CID 155137754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).