(1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine

C16H17NS — CID 57106350

IUPAC(1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine
SMILESCNC1CC=c2cccc/c2=C2\C=CC=CC2S1
InChIInChI=1S/C16H17NS/c1-17-16-11-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)18-16/h2-10,15-17H,11H2,1H3/b12-10?,14-13-
InChIKeyXKHBYMJSGBMVLB-VNZFERIISA-N
MW255.39 g/mol
LogP1.79
Rot. Bonds1

About (1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine

(1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine (PubChem CID 57106350) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is (1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine.

Molecular Properties

Compound Name(1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine
PubChem CID57106350
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name(1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine
SMILESCNC1CC=c2cccc/c2=C2\C=CC=CC2S1
InChIInChI=1S/C16H17NS/c1-17-16-11-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)18-16/h2-10,15-17H,11H2,1H3/b12-10?,14-13-
InChIKeyXKHBYMJSGBMVLB-VNZFERIISA-N
XLogP1.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine with MolForge

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Related Compounds

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(1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine
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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine?
The IUPAC name of (1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine (CID 57106350) is (1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine.
What is the SMILES notation for (1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine?
The canonical SMILES for (1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine is CNC1CC=c2cccc/c2=C2\C=CC=CC2S1.
What is the InChIKey of (1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine?
The InChIKey is XKHBYMJSGBMVLB-VNZFERIISA-N. The full InChI is InChI=1S/C16H17NS/c1-17-16-11-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)18-16/h2-10,15-17H,11H2,1H3/b12-10?,14-13-.
What are the key properties of (1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine?
(1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine has a molecular weight of 255.39 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine is sourced from PubChem (CID 57106350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).