1-isocyanatosulfanylsulfonylpyrazole

C4H3N3O3S2 — CID 19839378

IUPAC1-isocyanatosulfanylsulfonylpyrazole
SMILESO=C=NSS(=O)(=O)n1cccn1
InChIInChI=1S/C4H3N3O3S2/c8-4-6-11-12(9,10)7-3-1-2-5-7/h1-3H
InChIKeyIGWMPRVLCZOJEP-UHFFFAOYSA-N
MW205.22 g/mol
LogP-0.04
Rot. Bonds3

About 1-isocyanatosulfanylsulfonylpyrazole

1-isocyanatosulfanylsulfonylpyrazole (PubChem CID 19839378) has the molecular formula C4H3N3O3S2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 1-isocyanatosulfanylsulfonylpyrazole.

Molecular Properties

Compound Name1-isocyanatosulfanylsulfonylpyrazole
PubChem CID19839378
Molecular FormulaC4H3N3O3S2
Molecular Weight205.22 g/mol
Exact Mass204.96
IUPAC Name1-isocyanatosulfanylsulfonylpyrazole
SMILESO=C=NSS(=O)(=O)n1cccn1
InChIInChI=1S/C4H3N3O3S2/c8-4-6-11-12(9,10)7-3-1-2-5-7/h1-3H
InChIKeyIGWMPRVLCZOJEP-UHFFFAOYSA-N
XLogP-0.04
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanatosulfanylsulfonylpyrazole?
The IUPAC name of 1-isocyanatosulfanylsulfonylpyrazole (CID 19839378) is 1-isocyanatosulfanylsulfonylpyrazole.
What is the SMILES notation for 1-isocyanatosulfanylsulfonylpyrazole?
The canonical SMILES for 1-isocyanatosulfanylsulfonylpyrazole is O=C=NSS(=O)(=O)n1cccn1.
What is the InChIKey of 1-isocyanatosulfanylsulfonylpyrazole?
The InChIKey is IGWMPRVLCZOJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O3S2/c8-4-6-11-12(9,10)7-3-1-2-5-7/h1-3H.
What are the key properties of 1-isocyanatosulfanylsulfonylpyrazole?
1-isocyanatosulfanylsulfonylpyrazole has a molecular weight of 205.22 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatosulfanylsulfonylpyrazole is sourced from PubChem (CID 19839378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).