acetic acid;1H-pyridine-2-thione

C7H9NO2S — CID 20560336

IUPACacetic acid;1H-pyridine-2-thione
SMILESCC(=O)O.S=c1cccc[nH]1
InChIInChI=1S/C5H5NS.C2H4O2/c7-5-3-1-2-4-6-5;1-2(3)4/h1-4H,(H,6,7);1H3,(H,3,4)
InChIKeyNMMMAZAYWRYDEA-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.84
Rot. Bonds

About acetic acid;1H-pyridine-2-thione

acetic acid;1H-pyridine-2-thione (PubChem CID 20560336) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is acetic acid;1H-pyridine-2-thione.

Molecular Properties

Compound Nameacetic acid;1H-pyridine-2-thione
PubChem CID20560336
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Nameacetic acid;1H-pyridine-2-thione
SMILESCC(=O)O.S=c1cccc[nH]1
InChIInChI=1S/C5H5NS.C2H4O2/c7-5-3-1-2-4-6-5;1-2(3)4/h1-4H,(H,6,7);1H3,(H,3,4)
InChIKeyNMMMAZAYWRYDEA-UHFFFAOYSA-N
XLogP1.84
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1H-pyridine-2-thione?
The IUPAC name of acetic acid;1H-pyridine-2-thione (CID 20560336) is acetic acid;1H-pyridine-2-thione.
What is the SMILES notation for acetic acid;1H-pyridine-2-thione?
The canonical SMILES for acetic acid;1H-pyridine-2-thione is CC(=O)O.S=c1cccc[nH]1.
What is the InChIKey of acetic acid;1H-pyridine-2-thione?
The InChIKey is NMMMAZAYWRYDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NS.C2H4O2/c7-5-3-1-2-4-6-5;1-2(3)4/h1-4H,(H,6,7);1H3,(H,3,4).
What are the key properties of acetic acid;1H-pyridine-2-thione?
acetic acid;1H-pyridine-2-thione has a molecular weight of 171.22 g/mol, XLogP of 1.84, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1H-pyridine-2-thione is sourced from PubChem (CID 20560336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).