propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate

C9H11NO2S — CID 10531329

IUPACpropan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1ccc(=S)[nH]c1
InChIInChI=1S/C9H11NO2S/c1-6(2)12-9(11)7-3-4-8(13)10-5-7/h3-6H,1-2H3,(H,10,13)
InChIKeyKJTRIOUSZDNLBK-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.31
Rot. Bonds2

About propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate

propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 10531329) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID10531329
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namepropan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1ccc(=S)[nH]c1
InChIInChI=1S/C9H11NO2S/c1-6(2)12-9(11)7-3-4-8(13)10-5-7/h3-6H,1-2H3,(H,10,13)
InChIKeyKJTRIOUSZDNLBK-UHFFFAOYSA-N
XLogP2.31
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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propan-2-yl 4-ethylbenzoate
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CID 50923065
CID 50923065
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate (CID 10531329) is propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate is CC(C)OC(=O)c1ccc(=S)[nH]c1.
What is the InChIKey of propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is KJTRIOUSZDNLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-6(2)12-9(11)7-3-4-8(13)10-5-7/h3-6H,1-2H3,(H,10,13).
What are the key properties of propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate?
propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 197.26 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 10531329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).