(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate

C10H15NO2S — CID 87869740

IUPAC(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate
SMILESCN1C2C=CC1CC(OC(=O)CS)C2
InChIInChI=1S/C10H15NO2S/c1-11-7-2-3-8(11)5-9(4-7)13-10(12)6-14/h2-3,7-9,14H,4-6H2,1H3
InChIKeyCXNRIGYHQTYIFO-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.86
Rot. Bonds2

About (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate

(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate (PubChem CID 87869740) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate
PubChem CID87869740
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate
SMILESCN1C2C=CC1CC(OC(=O)CS)C2
InChIInChI=1S/C10H15NO2S/c1-11-7-2-3-8(11)5-9(4-7)13-10(12)6-14/h2-3,7-9,14H,4-6H2,1H3
InChIKeyCXNRIGYHQTYIFO-UHFFFAOYSA-N
XLogP0.86
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate (CID 87869740) is (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate is CN1C2C=CC1CC(OC(=O)CS)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate?
The InChIKey is CXNRIGYHQTYIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-11-7-2-3-8(11)5-9(4-7)13-10(12)6-14/h2-3,7-9,14H,4-6H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate?
(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate has a molecular weight of 213.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate is sourced from PubChem (CID 87869740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).