(11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione

C17H22ClN3S — CID 22869644

IUPAC(11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCCC/C=C/CN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIInChI=1S/C17H22ClN3S/c1-3-4-5-6-9-20-11-13-14(18)7-8-15-16(13)21(10-12(20)2)17(22)19-15/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,22)/b6-5+/t12-/m0/s1
InChIKeyFYNNRDIAYGTKNH-FYJFLYSWSA-N
MW335.90 g/mol
LogP4.91
Rot. Bonds4

About (11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione

(11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (PubChem CID 22869644) has the molecular formula C17H22ClN3S and a molecular weight of 335.90 g/mol. Its IUPAC name is (11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.

Molecular Properties

Compound Name(11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
PubChem CID22869644
Molecular FormulaC17H22ClN3S
Molecular Weight335.90 g/mol
Exact Mass335.12
IUPAC Name(11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCCC/C=C/CN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIInChI=1S/C17H22ClN3S/c1-3-4-5-6-9-20-11-13-14(18)7-8-15-16(13)21(10-12(20)2)17(22)19-15/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,22)/b6-5+/t12-/m0/s1
InChIKeyFYNNRDIAYGTKNH-FYJFLYSWSA-N
XLogP4.91
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione with MolForge

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Related Compounds

(11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
CID 3006156
11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
CID 3010459
6-chloro-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
CID 3010458
7-chloro-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
CID 44582993
(11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
CID 44583147
5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
CID 21251949
7-bromo-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
CID 3010439
5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
CID 3010445
(3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
CID 67707753
5-chloro-3-ethyl-4-methyl-1H-benzimidazole-2-thione
CID 130526588
(11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
CID 504498
11-methyl-10-[(E)-3-phenylprop-2-enyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 6451106

Frequently Asked Questions

What is the IUPAC name of (11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The IUPAC name of (11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (CID 22869644) is (11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.
What is the SMILES notation for (11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The canonical SMILES for (11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is CCC/C=C/CN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C.
What is the InChIKey of (11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The InChIKey is FYNNRDIAYGTKNH-FYJFLYSWSA-N. The full InChI is InChI=1S/C17H22ClN3S/c1-3-4-5-6-9-20-11-13-14(18)7-8-15-16(13)21(10-12(20)2)17(22)19-15/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,22)/b6-5+/t12-/m0/s1.
What are the key properties of (11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
(11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione has a molecular weight of 335.90 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is sourced from PubChem (CID 22869644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).