2-sulfanylidene-1H-pyrrol-3-one

C4H3NOS — CID 18366249

IUPAC2-sulfanylidene-1H-pyrrol-3-one
SMILESO=C1C=CNC1=S
InChIInChI=1S/C4H3NOS/c6-3-1-2-5-4(3)7/h1-2H,(H,5,6,7)
InChIKeyHFLNBWXRIFPTQO-UHFFFAOYSA-N
MW113.14 g/mol
LogP-0.00
Rot. Bonds

About 2-sulfanylidene-1H-pyrrol-3-one

2-sulfanylidene-1H-pyrrol-3-one (PubChem CID 18366249) has the molecular formula C4H3NOS and a molecular weight of 113.14 g/mol. Its IUPAC name is 2-sulfanylidene-1H-pyrrol-3-one.

Molecular Properties

Compound Name2-sulfanylidene-1H-pyrrol-3-one
PubChem CID18366249
Molecular FormulaC4H3NOS
Molecular Weight113.14 g/mol
Exact Mass112.99
IUPAC Name2-sulfanylidene-1H-pyrrol-3-one
SMILESO=C1C=CNC1=S
InChIInChI=1S/C4H3NOS/c6-3-1-2-5-4(3)7/h1-2H,(H,5,6,7)
InChIKeyHFLNBWXRIFPTQO-UHFFFAOYSA-N
XLogP-0.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dihydro-3H-pyrrol-3-one
CID 13740449
2-sulfanylidene-1H-pyridine-3,4-dione
CID 76122209
1,2-Dihydropyrrol-3-one;molecular hydrogen
CID 144110722
1,2-Dihydropyrrol-3-one;sulfane
CID 174428195

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1H-pyrrol-3-one?
The IUPAC name of 2-sulfanylidene-1H-pyrrol-3-one (CID 18366249) is 2-sulfanylidene-1H-pyrrol-3-one.
What is the SMILES notation for 2-sulfanylidene-1H-pyrrol-3-one?
The canonical SMILES for 2-sulfanylidene-1H-pyrrol-3-one is O=C1C=CNC1=S.
What is the InChIKey of 2-sulfanylidene-1H-pyrrol-3-one?
The InChIKey is HFLNBWXRIFPTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NOS/c6-3-1-2-5-4(3)7/h1-2H,(H,5,6,7).
What are the key properties of 2-sulfanylidene-1H-pyrrol-3-one?
2-sulfanylidene-1H-pyrrol-3-one has a molecular weight of 113.14 g/mol, XLogP of -0.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-pyrrol-3-one is sourced from PubChem (CID 18366249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).