2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one

C11H10N2OS — CID 134120187

IUPAC2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
SMILESCN1N=C2c3ccccc3SCC2C1=O
InChIInChI=1S/C11H10N2OS/c1-13-11(14)8-6-15-9-5-3-2-4-7(9)10(8)12-13/h2-5,8H,6H2,1H3
InChIKeyLRXGJFVZFZMAGH-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.58
Rot. Bonds

About 2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one

2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one (PubChem CID 134120187) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
PubChem CID134120187
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
SMILESCN1N=C2c3ccccc3SCC2C1=O
InChIInChI=1S/C11H10N2OS/c1-13-11(14)8-6-15-9-5-3-2-4-7(9)10(8)12-13/h2-5,8H,6H2,1H3
InChIKeyLRXGJFVZFZMAGH-UHFFFAOYSA-N
XLogP1.58
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one?
The IUPAC name of 2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one (CID 134120187) is 2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one.
What is the SMILES notation for 2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one?
The canonical SMILES for 2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one is CN1N=C2c3ccccc3SCC2C1=O.
What is the InChIKey of 2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one?
The InChIKey is LRXGJFVZFZMAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-13-11(14)8-6-15-9-5-3-2-4-7(9)10(8)12-13/h2-5,8H,6H2,1H3.
What are the key properties of 2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one?
2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one has a molecular weight of 218.28 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,4-dihydrothiochromeno[4,3-c]pyrazol-3-one is sourced from PubChem (CID 134120187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).