2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid

C15H18N2O3S2 — CID 142692182

IUPAC2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1nn(Cc2ccccc2)c2c1CSCC2
InChIInChI=1S/C15H18N2O3S2/c18-22(19,20)9-7-14-13-11-21-8-6-15(13)17(16-14)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19,20)
InChIKeyCLQMDJIXZSYMKT-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.15
Rot. Bonds5

About 2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid

2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid (PubChem CID 142692182) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid
PubChem CID142692182
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1nn(Cc2ccccc2)c2c1CSCC2
InChIInChI=1S/C15H18N2O3S2/c18-22(19,20)9-7-14-13-11-21-8-6-15(13)17(16-14)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19,20)
InChIKeyCLQMDJIXZSYMKT-UHFFFAOYSA-N
XLogP2.15
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid
CID 87590238
2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid
CID 90967428
1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole
CID 10614502
(E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid
CID 87590153
1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272
2-(2-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide
CID 91402072
1-benzyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 58713629
2-benzyl-5-methylsulfanyl-11-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one
CID 15049904
1-benzyl-3-[(E)-prop-1-enyl]-4,5,6,7-tetrahydroindazole
CID 143116710
1-benzyl-3-ethyl-6,7-dihydro-5H-indazol-4-one
CID 82590651
1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane
CID 143116778
1-benzyl-N,N-dimethyl-5-[methyl(2-phenylethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 56857748

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid?
The IUPAC name of 2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid (CID 142692182) is 2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid?
The canonical SMILES for 2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid is O=S(=O)(O)CCc1nn(Cc2ccccc2)c2c1CSCC2.
What is the InChIKey of 2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid?
The InChIKey is CLQMDJIXZSYMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c18-22(19,20)9-7-14-13-11-21-8-6-15(13)17(16-14)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19,20).
What are the key properties of 2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid?
2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid has a molecular weight of 338.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid is sourced from PubChem (CID 142692182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).