9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide

C10H8ClNO2S2 — CID 22662724

IUPAC9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide
SMILESCN1Cc2c(Cl)ccc3scc(c23)S1(=O)=O
InChIInChI=1S/C10H8ClNO2S2/c1-12-4-6-7(11)2-3-8-10(6)9(5-15-8)16(12,13)14/h2-3,5H,4H2,1H3
InChIKeyPYNLQOWMXIIDLG-UHFFFAOYSA-N
MW273.77 g/mol
LogP2.69
Rot. Bonds

About 9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide

9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide (PubChem CID 22662724) has the molecular formula C10H8ClNO2S2 and a molecular weight of 273.77 g/mol. Its IUPAC name is 9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide.

Molecular Properties

Compound Name9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide
PubChem CID22662724
Molecular FormulaC10H8ClNO2S2
Molecular Weight273.77 g/mol
Exact Mass272.97
IUPAC Name9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide
SMILESCN1Cc2c(Cl)ccc3scc(c23)S1(=O)=O
InChIInChI=1S/C10H8ClNO2S2/c1-12-4-6-7(11)2-3-8-10(6)9(5-15-8)16(12,13)14/h2-3,5H,4H2,1H3
InChIKeyPYNLQOWMXIIDLG-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide?
The IUPAC name of 9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide (CID 22662724) is 9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide.
What is the SMILES notation for 9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide?
The canonical SMILES for 9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide is CN1Cc2c(Cl)ccc3scc(c23)S1(=O)=O.
What is the InChIKey of 9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide?
The InChIKey is PYNLQOWMXIIDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S2/c1-12-4-6-7(11)2-3-8-10(6)9(5-15-8)16(12,13)14/h2-3,5H,4H2,1H3.
What are the key properties of 9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide?
9-chloro-6-methyl-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide has a molecular weight of 273.77 g/mol, XLogP of 2.69, 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-2,5λ6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene 5,5-dioxide is sourced from PubChem (CID 22662724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).