4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C8H7ClN4OS — CID 22401675

IUPAC4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCn1nc(Cl)c2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C8H7ClN4OS/c1-12-6-4(5(9)11-12)7(14)13-2-3-15-8(13)10-6/h2-3H2,1H3
InChIKeyVGQMDPSPILVNEV-UHFFFAOYSA-N
MW242.69 g/mol
LogP0.89
Rot. Bonds

About 4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 22401675) has the molecular formula C8H7ClN4OS and a molecular weight of 242.69 g/mol. Its IUPAC name is 4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID22401675
Molecular FormulaC8H7ClN4OS
Molecular Weight242.69 g/mol
Exact Mass242.00
IUPAC Name4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCn1nc(Cl)c2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C8H7ClN4OS/c1-12-6-4(5(9)11-12)7(14)13-2-3-15-8(13)10-6/h2-3H2,1H3
InChIKeyVGQMDPSPILVNEV-UHFFFAOYSA-N
XLogP0.89
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 22401675) is 4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cn1nc(Cl)c2c(=O)n3c(nc21)SCC3.
What is the InChIKey of 4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is VGQMDPSPILVNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4OS/c1-12-6-4(5(9)11-12)7(14)13-2-3-15-8(13)10-6/h2-3H2,1H3.
What are the key properties of 4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 242.69 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 22401675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).