(8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene

C12H11NS — CID 123454593

IUPAC(8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene
SMILESCC1C2=CS1=C/C=c1/ncccc1=C2
InChIInChI=1S/C12H11NS/c1-9-11-7-10-3-2-5-13-12(10)4-6-14(9)8-11/h2-9H,1H3/b6-4?,10-7?,11-7?,12-4+
InChIKeyZMOOSVAFJNTOCC-GMHDRMJCSA-N
MW201.29 g/mol
LogP1.01
Rot. Bonds

About (8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene

(8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene (PubChem CID 123454593) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is (8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name(8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene
PubChem CID123454593
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name(8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene
SMILESCC1C2=CS1=C/C=c1/ncccc1=C2
InChIInChI=1S/C12H11NS/c1-9-11-7-10-3-2-5-13-12(10)4-6-14(9)8-11/h2-9H,1H3/b6-4?,10-7?,11-7?,12-4+
InChIKeyZMOOSVAFJNTOCC-GMHDRMJCSA-N
XLogP1.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-methylidene-2-[(E)-2-methylsulfanylbut-2-enylidene]pyridine
CID 89470417
9-Thia-6-azatricyclo[8.4.0.02,5]tetradeca-1(10),2(5),3,6,13-pentaene
CID 140206250
N-[1-(3,4-dihydro-2H-thiopyran-6-yl)ethenyl]prop-2-en-1-imine;ethane
CID 143157766
N-[(5Z)-5-prop-2-enylidene-4H-thiopyran-3-yl]ethanimine
CID 167295151
N-[1-(3,4-dihydro-2H-thiopyran-6-yl)ethenyl]prop-2-en-1-imine
CID 143157767

Frequently Asked Questions

What is the IUPAC name of (8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of (8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene (CID 123454593) is (8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for (8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for (8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene is CC1C2=CS1=C/C=c1/ncccc1=C2.
What is the InChIKey of (8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene?
The InChIKey is ZMOOSVAFJNTOCC-GMHDRMJCSA-N. The full InChI is InChI=1S/C12H11NS/c1-9-11-7-10-3-2-5-13-12(10)4-6-14(9)8-11/h2-9H,1H3/b6-4?,10-7?,11-7?,12-4+.
What are the key properties of (8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene?
(8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene has a molecular weight of 201.29 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-13-methyl-11λ4-thia-7-azatricyclo[9.1.1.03,8]trideca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 123454593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).