9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene

C10H8ClNS2 — CID 91565286

IUPAC9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
SMILESCN1Cc2c(Cl)ccc3scc(c23)S1
InChIInChI=1S/C10H8ClNS2/c1-12-4-6-7(11)2-3-8-10(6)9(14-12)5-13-8/h2-3,5H,4H2,1H3
InChIKeyFIXQIPOLTUOWFK-UHFFFAOYSA-N
MW241.77 g/mol
LogP4.01
Rot. Bonds

About 9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene

9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene (PubChem CID 91565286) has the molecular formula C10H8ClNS2 and a molecular weight of 241.77 g/mol. Its IUPAC name is 9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene.

Molecular Properties

Compound Name9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
PubChem CID91565286
Molecular FormulaC10H8ClNS2
Molecular Weight241.77 g/mol
Exact Mass240.98
IUPAC Name9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
SMILESCN1Cc2c(Cl)ccc3scc(c23)S1
InChIInChI=1S/C10H8ClNS2/c1-12-4-6-7(11)2-3-8-10(6)9(14-12)5-13-8/h2-3,5H,4H2,1H3
InChIKeyFIXQIPOLTUOWFK-UHFFFAOYSA-N
XLogP4.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
The IUPAC name of 9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene (CID 91565286) is 9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene.
What is the SMILES notation for 9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
The canonical SMILES for 9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene is CN1Cc2c(Cl)ccc3scc(c23)S1.
What is the InChIKey of 9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
The InChIKey is FIXQIPOLTUOWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNS2/c1-12-4-6-7(11)2-3-8-10(6)9(14-12)5-13-8/h2-3,5H,4H2,1H3.
What are the key properties of 9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene has a molecular weight of 241.77 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-methyl-2,5-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene is sourced from PubChem (CID 91565286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).