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

C15H16N2O3S2 — CID 87590238

IUPAC(E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid
SMILESO=S(=O)(O)/C=C/c1nn(Cc2ccccc2)c2c1CSCC2
InChIInChI=1S/C15H16N2O3S2/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/h1-5,7,9H,6,8,10-11H2,(H,18,19,20)/b9-7+
InChIKeyXVRKKCKNPNPZKB-VQHVLOKHSA-N
MW336.44 g/mol
LogP2.58
Rot. Bonds4

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

(E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid (PubChem CID 87590238) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid.

Molecular Properties

Compound Name(E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid
PubChem CID87590238
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name(E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid
SMILESO=S(=O)(O)/C=C/c1nn(Cc2ccccc2)c2c1CSCC2
InChIInChI=1S/C15H16N2O3S2/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/h1-5,7,9H,6,8,10-11H2,(H,18,19,20)/b9-7+
InChIKeyXVRKKCKNPNPZKB-VQHVLOKHSA-N
XLogP2.58
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid?
The IUPAC name of (E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid (CID 87590238) is (E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid.
What is the SMILES notation for (E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid?
The canonical SMILES for (E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid is O=S(=O)(O)/C=C/c1nn(Cc2ccccc2)c2c1CSCC2.
What is the InChIKey of (E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid?
The InChIKey is XVRKKCKNPNPZKB-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H16N2O3S2/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/h1-5,7,9H,6,8,10-11H2,(H,18,19,20)/b9-7+.
What are the key properties of (E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid?
(E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid has a molecular weight of 336.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid is sourced from PubChem (CID 87590238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).