2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine

C12H13ClN2S — CID 10332474

IUPAC2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine
SMILESNCCc1cn2c3c(cc(Cl)cc13)SCC2
InChIInChI=1S/C12H13ClN2S/c13-9-5-10-8(1-2-14)7-15-3-4-16-11(6-9)12(10)15/h5-7H,1-4,14H2
InChIKeyYGRCBGOVANCRBN-UHFFFAOYSA-N
MW252.77 g/mol
LogP2.90
Rot. Bonds2

About 2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine

2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine (PubChem CID 10332474) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine
PubChem CID10332474
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine
SMILESNCCc1cn2c3c(cc(Cl)cc13)SCC2
InChIInChI=1S/C12H13ClN2S/c13-9-5-10-8(1-2-14)7-15-3-4-16-11(6-9)12(10)15/h5-7H,1-4,14H2
InChIKeyYGRCBGOVANCRBN-UHFFFAOYSA-N
XLogP2.90
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine?
The IUPAC name of 2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine (CID 10332474) is 2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine.
What is the SMILES notation for 2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine?
The canonical SMILES for 2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine is NCCc1cn2c3c(cc(Cl)cc13)SCC2.
What is the InChIKey of 2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine?
The InChIKey is YGRCBGOVANCRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-9-5-10-8(1-2-14)7-15-3-4-16-11(6-9)12(10)15/h5-7H,1-4,14H2.
What are the key properties of 2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine?
2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine has a molecular weight of 252.77 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanamine is sourced from PubChem (CID 10332474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).