(5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate

C8H8ClNO2S — CID 91603270

IUPAC(5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate
SMILESCC(=O)Oc1c[nH]c(C)c(Cl)c1=S
InChIInChI=1S/C8H8ClNO2S/c1-4-7(9)8(13)6(3-10-4)12-5(2)11/h3H,1-2H3,(H,10,13)
InChIKeyZNQWCSPNGGCZIS-UHFFFAOYSA-N
MW217.68 g/mol
LogP2.63
Rot. Bonds1

About (5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate

(5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate (PubChem CID 91603270) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is (5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate.

Molecular Properties

Compound Name(5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate
PubChem CID91603270
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name(5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate
SMILESCC(=O)Oc1c[nH]c(C)c(Cl)c1=S
InChIInChI=1S/C8H8ClNO2S/c1-4-7(9)8(13)6(3-10-4)12-5(2)11/h3H,1-2H3,(H,10,13)
InChIKeyZNQWCSPNGGCZIS-UHFFFAOYSA-N
XLogP2.63
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate?
The IUPAC name of (5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate (CID 91603270) is (5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate.
What is the SMILES notation for (5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate?
The canonical SMILES for (5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate is CC(=O)Oc1c[nH]c(C)c(Cl)c1=S.
What is the InChIKey of (5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate?
The InChIKey is ZNQWCSPNGGCZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c1-4-7(9)8(13)6(3-10-4)12-5(2)11/h3H,1-2H3,(H,10,13).
What are the key properties of (5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate?
(5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate has a molecular weight of 217.68 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate is sourced from PubChem (CID 91603270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).