S-(1H-pyrrol-2-yl)thiohydroxylamine

C4H6N2S — CID 87534798

IUPACS-(1H-pyrrol-2-yl)thiohydroxylamine
SMILESNSc1ccc[nH]1
InChIInChI=1S/C4H6N2S/c5-7-4-2-1-3-6-4/h1-3,6H,5H2
InChIKeyWMXUOAHUKQUYHC-UHFFFAOYSA-N
MW114.17 g/mol
LogP0.98
Rot. Bonds1

About S-(1H-pyrrol-2-yl)thiohydroxylamine

S-(1H-pyrrol-2-yl)thiohydroxylamine (PubChem CID 87534798) has the molecular formula C4H6N2S and a molecular weight of 114.17 g/mol. Its IUPAC name is S-(1H-pyrrol-2-yl)thiohydroxylamine.

Molecular Properties

Compound NameS-(1H-pyrrol-2-yl)thiohydroxylamine
PubChem CID87534798
Molecular FormulaC4H6N2S
Molecular Weight114.17 g/mol
Exact Mass114.03
IUPAC NameS-(1H-pyrrol-2-yl)thiohydroxylamine
SMILESNSc1ccc[nH]1
InChIInChI=1S/C4H6N2S/c5-7-4-2-1-3-6-4/h1-3,6H,5H2
InChIKeyWMXUOAHUKQUYHC-UHFFFAOYSA-N
XLogP0.98
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1H-pyrrol-2-yl)thiohydroxylamine?
The IUPAC name of S-(1H-pyrrol-2-yl)thiohydroxylamine (CID 87534798) is S-(1H-pyrrol-2-yl)thiohydroxylamine.
What is the SMILES notation for S-(1H-pyrrol-2-yl)thiohydroxylamine?
The canonical SMILES for S-(1H-pyrrol-2-yl)thiohydroxylamine is NSc1ccc[nH]1.
What is the InChIKey of S-(1H-pyrrol-2-yl)thiohydroxylamine?
The InChIKey is WMXUOAHUKQUYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S/c5-7-4-2-1-3-6-4/h1-3,6H,5H2.
What are the key properties of S-(1H-pyrrol-2-yl)thiohydroxylamine?
S-(1H-pyrrol-2-yl)thiohydroxylamine has a molecular weight of 114.17 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1H-pyrrol-2-yl)thiohydroxylamine is sourced from PubChem (CID 87534798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).