2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol

C13H14BrNS — CID 116983551

IUPAC2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol
SMILESSCCc1cc2c3c(c1)c(Br)cn3CCC2
InChIInChI=1S/C13H14BrNS/c14-12-8-15-4-1-2-10-6-9(3-5-16)7-11(12)13(10)15/h6-8,16H,1-5H2
InChIKeyJYODVFKJLLWNLO-UHFFFAOYSA-N
MW296.23 g/mol
LogP3.82
Rot. Bonds2

About 2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol

2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol (PubChem CID 116983551) has the molecular formula C13H14BrNS and a molecular weight of 296.23 g/mol. Its IUPAC name is 2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol.

Molecular Properties

Compound Name2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol
PubChem CID116983551
Molecular FormulaC13H14BrNS
Molecular Weight296.23 g/mol
Exact Mass295.00
IUPAC Name2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol
SMILESSCCc1cc2c3c(c1)c(Br)cn3CCC2
InChIInChI=1S/C13H14BrNS/c14-12-8-15-4-1-2-10-6-9(3-5-16)7-11(12)13(10)15/h6-8,16H,1-5H2
InChIKeyJYODVFKJLLWNLO-UHFFFAOYSA-N
XLogP3.82
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 53.82
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

3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983615
2-amino-2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanol
CID 116983580
1-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983585
7-(2-sulfanylethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 116993171
6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983946
[1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol
CID 116983982
N-methyl-1-(6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)methanamine
CID 178168469
3-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)aniline
CID 116983918
3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one
CID 96801563
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one
CID 58329544
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one
CID 58329502
1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ylmethanol
CID 116983216

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol?
The IUPAC name of 2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol (CID 116983551) is 2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol.
What is the SMILES notation for 2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol?
The canonical SMILES for 2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol is SCCc1cc2c3c(c1)c(Br)cn3CCC2.
What is the InChIKey of 2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol?
The InChIKey is JYODVFKJLLWNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS/c14-12-8-15-4-1-2-10-6-9(3-5-16)7-11(12)13(10)15/h6-8,16H,1-5H2.
What are the key properties of 2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol?
2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol has a molecular weight of 296.23 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol is sourced from PubChem (CID 116983551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).