(1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C18H17ClN2OS — CID 9153682

IUPAC(1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCc1ccc(N2C(=S)N[C@H]3C[C@]2(C)Oc2c(Cl)cccc23)cc1
InChIInChI=1S/C18H17ClN2OS/c1-11-6-8-12(9-7-11)21-17(23)20-15-10-18(21,2)22-16-13(15)4-3-5-14(16)19/h3-9,15H,10H2,1-2H3,(H,20,23)/t15-,18-/m0/s1
InChIKeyBUOXSHXSYOQFTM-YJBOKZPZSA-N
MW344.87 g/mol
LogP4.58
Rot. Bonds1

About (1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

(1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 9153682) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is (1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name(1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID9153682
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name(1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCc1ccc(N2C(=S)N[C@H]3C[C@]2(C)Oc2c(Cl)cccc23)cc1
InChIInChI=1S/C18H17ClN2OS/c1-11-6-8-12(9-7-11)21-17(23)20-15-10-18(21,2)22-16-13(15)4-3-5-14(16)19/h3-9,15H,10H2,1-2H3,(H,20,23)/t15-,18-/m0/s1
InChIKeyBUOXSHXSYOQFTM-YJBOKZPZSA-N
XLogP4.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione with MolForge

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Related Compounds

6-chloro-10-(4-ethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 46369559
9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4608057
6-chloro-9-methyl-10-(2-methylprop-2-enyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460694
10-(2-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 46287630
10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 43840776
(1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98352916
(1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 98168147
(1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98289740
methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 46369517
(1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98175504
10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 46369535
9-methyl-10-(2-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4608056

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of (1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 9153682) is (1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for (1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for (1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is Cc1ccc(N2C(=S)N[C@H]3C[C@]2(C)Oc2c(Cl)cccc23)cc1.
What is the InChIKey of (1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is BUOXSHXSYOQFTM-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-11-6-8-12(9-7-11)21-17(23)20-15-10-18(21,2)22-16-13(15)4-3-5-14(16)19/h3-9,15H,10H2,1-2H3,(H,20,23)/t15-,18-/m0/s1.
What are the key properties of (1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
(1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 344.87 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-6-chloro-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 9153682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).