1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol

C15H15NS — CID 101093445

IUPAC1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol
SMILESCC(S)c1cc2c(nc1-c1ccccc1)CC2
InChIInChI=1S/C15H15NS/c1-10(17)13-9-12-7-8-14(12)16-15(13)11-5-3-2-4-6-11/h2-6,9-10,17H,7-8H2,1H3
InChIKeyAYNDONRMDQOFJD-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.84
Rot. Bonds2

About 1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol

1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol (PubChem CID 101093445) has the molecular formula C15H15NS and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol.

Molecular Properties

Compound Name1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol
PubChem CID101093445
Molecular FormulaC15H15NS
Molecular Weight241.36 g/mol
Exact Mass241.09
IUPAC Name1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol
SMILESCC(S)c1cc2c(nc1-c1ccccc1)CC2
InChIInChI=1S/C15H15NS/c1-10(17)13-9-12-7-8-14(12)16-15(13)11-5-3-2-4-6-11/h2-6,9-10,17H,7-8H2,1H3
InChIKeyAYNDONRMDQOFJD-UHFFFAOYSA-N
XLogP3.84
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-diphenyl-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 14436619
3-iodo-2-phenyl-5,6,7,8-tetrahydroquinoline
CID 134858637
2,3-diphenyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
CID 67270850
8-chloro-1-phenyl-5,6-dihydrobenzo[f]quinazolin-3-amine
CID 69169199
2-methyl-7,8-diphenyl-4,5-dihydropyrazolo[3,4-f]quinoline
CID 141304902
2-phenyl-5,6,7,8-tetrahydro-1,7-naphthyridin-3-amine
CID 118393144
2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline
CID 4849021
6-phenyl-2,5-di(propan-2-yl)pyridine-3-carboxylic acid
CID 116533425
2,3,5-triphenyl-6-[4-(3,5,6-triphenylpyrazin-2-yl)phenyl]pyrazine
CID 139681938
1-(2-phenyl-1,8-naphthyridin-3-yl)ethanamine
CID 67984591
1-(8-chloro-2-phenyl-1,5-naphthyridin-3-yl)ethanamine
CID 121259640
1,3-diphenyl-5,6,7,8-tetrahydropyrazolo[5,4-b]quinoline
CID 15853936

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol?
The IUPAC name of 1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol (CID 101093445) is 1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol.
What is the SMILES notation for 1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol?
The canonical SMILES for 1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol is CC(S)c1cc2c(nc1-c1ccccc1)CC2.
What is the InChIKey of 1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol?
The InChIKey is AYNDONRMDQOFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NS/c1-10(17)13-9-12-7-8-14(12)16-15(13)11-5-3-2-4-6-11/h2-6,9-10,17H,7-8H2,1H3.
What are the key properties of 1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol?
1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol has a molecular weight of 241.36 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-2-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)ethanethiol is sourced from PubChem (CID 101093445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).