pentanoic acid;1H-pyridine-2-thione

C10H15NO2S — CID 175790758

IUPACpentanoic acid;1H-pyridine-2-thione
SMILESCCCCC(=O)O.S=c1cccc[nH]1
InChIInChI=1S/C5H5NS.C5H10O2/c7-5-3-1-2-4-6-5;1-2-3-4-5(6)7/h1-4H,(H,6,7);2-4H2,1H3,(H,6,7)
InChIKeyBJJBSNKAROUTQY-UHFFFAOYSA-N
MW213.30 g/mol
LogP3.01
Rot. Bonds3

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

pentanoic acid;1H-pyridine-2-thione (PubChem CID 175790758) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is pentanoic acid;1H-pyridine-2-thione.

Molecular Properties

Compound Namepentanoic acid;1H-pyridine-2-thione
PubChem CID175790758
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Namepentanoic acid;1H-pyridine-2-thione
SMILESCCCCC(=O)O.S=c1cccc[nH]1
InChIInChI=1S/C5H5NS.C5H10O2/c7-5-3-1-2-4-6-5;1-2-3-4-5(6)7/h1-4H,(H,6,7);2-4H2,1H3,(H,6,7)
InChIKeyBJJBSNKAROUTQY-UHFFFAOYSA-N
XLogP3.01
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 53.01
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 pentanoic acid;1H-pyridine-2-thione?
The IUPAC name of pentanoic acid;1H-pyridine-2-thione (CID 175790758) is pentanoic acid;1H-pyridine-2-thione.
What is the SMILES notation for pentanoic acid;1H-pyridine-2-thione?
The canonical SMILES for pentanoic acid;1H-pyridine-2-thione is CCCCC(=O)O.S=c1cccc[nH]1.
What is the InChIKey of pentanoic acid;1H-pyridine-2-thione?
The InChIKey is BJJBSNKAROUTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NS.C5H10O2/c7-5-3-1-2-4-6-5;1-2-3-4-5(6)7/h1-4H,(H,6,7);2-4H2,1H3,(H,6,7).
What are the key properties of pentanoic acid;1H-pyridine-2-thione?
pentanoic acid;1H-pyridine-2-thione has a molecular weight of 213.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoic acid;1H-pyridine-2-thione is sourced from PubChem (CID 175790758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).