5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine

C8H13N3O2S — CID 105468751

IUPAC5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine
SMILESNc1cc(C2CCS(=O)(=O)CC2)[nH]n1
InChIInChI=1S/C8H13N3O2S/c9-8-5-7(10-11-8)6-1-3-14(12,13)4-2-6/h5-6H,1-4H2,(H3,9,10,11)
InChIKeySAHCJULPNJWLJX-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.28
Rot. Bonds1

About 5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine

5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine (PubChem CID 105468751) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine
PubChem CID105468751
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine
SMILESNc1cc(C2CCS(=O)(=O)CC2)[nH]n1
InChIInChI=1S/C8H13N3O2S/c9-8-5-7(10-11-8)6-1-3-14(12,13)4-2-6/h5-6H,1-4H2,(H3,9,10,11)
InChIKeySAHCJULPNJWLJX-UHFFFAOYSA-N
XLogP0.28
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine (CID 105468751) is 5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine is Nc1cc(C2CCS(=O)(=O)CC2)[nH]n1.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine?
The InChIKey is SAHCJULPNJWLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c9-8-5-7(10-11-8)6-1-3-14(12,13)4-2-6/h5-6H,1-4H2,(H3,9,10,11).
What are the key properties of 5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine?
5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine has a molecular weight of 215.28 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-4-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 105468751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).