1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol

C20H23NOS — CID 139927099

IUPAC1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol
SMILESCC(S)Oc1ccc2cc(C3=CC4CCC(C3)N4C)ccc2c1
InChIInChI=1S/C20H23NOS/c1-13(23)22-20-8-5-14-9-15(3-4-16(14)12-20)17-10-18-6-7-19(11-17)21(18)2/h3-5,8-10,12-13,18-19,23H,6-7,11H2,1-2H3
InChIKeyFRNNXGRSMGCMRT-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.74
Rot. Bonds3

About 1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol

1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol (PubChem CID 139927099) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol.

Molecular Properties

Compound Name1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol
PubChem CID139927099
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Name1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol
SMILESCC(S)Oc1ccc2cc(C3=CC4CCC(C3)N4C)ccc2c1
InChIInChI=1S/C20H23NOS/c1-13(23)22-20-8-5-14-9-15(3-4-16(14)12-20)17-10-18-6-7-19(11-17)21(18)2/h3-5,8-10,12-13,18-19,23H,6-7,11H2,1-2H3
InChIKeyFRNNXGRSMGCMRT-UHFFFAOYSA-N
XLogP4.74
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol?
The IUPAC name of 1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol (CID 139927099) is 1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol.
What is the SMILES notation for 1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol?
The canonical SMILES for 1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol is CC(S)Oc1ccc2cc(C3=CC4CCC(C3)N4C)ccc2c1.
What is the InChIKey of 1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol?
The InChIKey is FRNNXGRSMGCMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c1-13(23)22-20-8-5-14-9-15(3-4-16(14)12-20)17-10-18-6-7-19(11-17)21(18)2/h3-5,8-10,12-13,18-19,23H,6-7,11H2,1-2H3.
What are the key properties of 1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol?
1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol has a molecular weight of 325.48 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)naphthalen-2-yl]oxyethanethiol is sourced from PubChem (CID 139927099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).