4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine

C18H22N2S — CID 158982943

IUPAC4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine
SMILESCc1c(CC(C)C)c(C)c2c(sc3nncc(C)c32)c1C
InChIInChI=1S/C18H22N2S/c1-9(2)7-14-11(4)12(5)17-16(13(14)6)15-10(3)8-19-20-18(15)21-17/h8-9H,7H2,1-6H3
InChIKeyWSRIQTJDBVGJFI-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.28
Rot. Bonds2

About 4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine

4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine (PubChem CID 158982943) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine.

Molecular Properties

Compound Name4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine
PubChem CID158982943
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine
SMILESCc1c(CC(C)C)c(C)c2c(sc3nncc(C)c32)c1C
InChIInChI=1S/C18H22N2S/c1-9(2)7-14-11(4)12(5)17-16(13(14)6)15-10(3)8-19-20-18(15)21-17/h8-9H,7H2,1-6H3
InChIKeyWSRIQTJDBVGJFI-UHFFFAOYSA-N
XLogP5.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,4,5-pentamethyl-6-(2-methylpropyl)benzene
CID 159624345
1,2,3,4,5,6,8-heptamethyl-7-(2-methyl-2-tritiopropyl)naphthalene
CID 58500279
1,2-dimethyl-3,4-bis(2-methylpropyl)naphthalene
CID 150801915
3-chloro-4-ethyl-5-methylpyridazine
CID 174572553
1,2,3,4,5,6,7-heptamethyl-8-(2-methyl-2-tritiopropyl)naphthalene
CID 58500266
ethane;3,4,5-trimethylpyridazine
CID 142187300
3,4-bis(2-methylpropyl)-5-propan-2-ylpyridine
CID 130291587
5-(2-methylpropyl)-1,2,4-triazin-3-amine
CID 105429780
4-methyl-2-[4-methyl-3-(2-methylpropyl)-1H-pyrrol-2-yl]-3-(2-methylpropyl)-1H-pyrrole
CID 86233578
2-iodo-5-(2-methylpropyl)-1,3,4-thiadiazole
CID 63383460
3-amino-4-methyl-6-(2-methylpropyl)thieno[2,3-b]pyridine-2-carboxamide
CID 10038414
4-chloro-5-ethyl-6-methyl-2-(2-methylpropyl)thieno[2,3-d]pyrimidine
CID 165483095

Frequently Asked Questions

What is the IUPAC name of 4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine?
The IUPAC name of 4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine (CID 158982943) is 4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine.
What is the SMILES notation for 4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine?
The canonical SMILES for 4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine is Cc1c(CC(C)C)c(C)c2c(sc3nncc(C)c32)c1C.
What is the InChIKey of 4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine?
The InChIKey is WSRIQTJDBVGJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-9(2)7-14-11(4)12(5)17-16(13(14)6)15-10(3)8-19-20-18(15)21-17/h8-9H,7H2,1-6H3.
What are the key properties of 4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine?
4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine has a molecular weight of 298.45 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7,8-tetramethyl-6-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridazine is sourced from PubChem (CID 158982943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).