1H-pyridine-2-thione;2-sulfanylethyl acetate

C9H13NO2S2 — CID 144947757

IUPAC1H-pyridine-2-thione;2-sulfanylethyl acetate
SMILESCC(=O)OCCS.S=c1cccc[nH]1
InChIInChI=1S/C5H5NS.C4H8O2S/c7-5-3-1-2-4-6-5;1-4(5)6-2-3-7/h1-4H,(H,6,7);7H,2-3H2,1H3
InChIKeyNCWFICSQDVZZAD-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.22
Rot. Bonds2

About 1H-pyridine-2-thione;2-sulfanylethyl acetate

1H-pyridine-2-thione;2-sulfanylethyl acetate (PubChem CID 144947757) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1H-pyridine-2-thione;2-sulfanylethyl acetate.

Molecular Properties

Compound Name1H-pyridine-2-thione;2-sulfanylethyl acetate
PubChem CID144947757
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name1H-pyridine-2-thione;2-sulfanylethyl acetate
SMILESCC(=O)OCCS.S=c1cccc[nH]1
InChIInChI=1S/C5H5NS.C4H8O2S/c7-5-3-1-2-4-6-5;1-4(5)6-2-3-7/h1-4H,(H,6,7);7H,2-3H2,1H3
InChIKeyNCWFICSQDVZZAD-UHFFFAOYSA-N
XLogP2.22
TPSA42.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-pyridine-2-thione;2-sulfanylethyl acetate?
The IUPAC name of 1H-pyridine-2-thione;2-sulfanylethyl acetate (CID 144947757) is 1H-pyridine-2-thione;2-sulfanylethyl acetate.
What is the SMILES notation for 1H-pyridine-2-thione;2-sulfanylethyl acetate?
The canonical SMILES for 1H-pyridine-2-thione;2-sulfanylethyl acetate is CC(=O)OCCS.S=c1cccc[nH]1.
What is the InChIKey of 1H-pyridine-2-thione;2-sulfanylethyl acetate?
The InChIKey is NCWFICSQDVZZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NS.C4H8O2S/c7-5-3-1-2-4-6-5;1-4(5)6-2-3-7/h1-4H,(H,6,7);7H,2-3H2,1H3.
What are the key properties of 1H-pyridine-2-thione;2-sulfanylethyl acetate?
1H-pyridine-2-thione;2-sulfanylethyl acetate has a molecular weight of 231.34 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyridine-2-thione;2-sulfanylethyl acetate is sourced from PubChem (CID 144947757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).