tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate

C19H21NO4S — CID 58835151

IUPACtert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate
SMILESCc1nc(Oc2ccc(SCC(=O)OC(C)(C)C)cc2)ccc1C=O
InChIInChI=1S/C19H21NO4S/c1-13-14(11-21)5-10-17(20-13)23-15-6-8-16(9-7-15)25-12-18(22)24-19(2,3)4/h5-11H,12H2,1-4H3
InChIKeyQCDVLCOLGGDURY-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.43
Rot. Bonds6

About tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate

tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate (PubChem CID 58835151) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate
PubChem CID58835151
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nametert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate
SMILESCc1nc(Oc2ccc(SCC(=O)OC(C)(C)C)cc2)ccc1C=O
InChIInChI=1S/C19H21NO4S/c1-13-14(11-21)5-10-17(20-13)23-15-6-8-16(9-7-15)25-12-18(22)24-19(2,3)4/h5-11H,12H2,1-4H3
InChIKeyQCDVLCOLGGDURY-UHFFFAOYSA-N
XLogP4.43
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate (CID 58835151) is tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate is Cc1nc(Oc2ccc(SCC(=O)OC(C)(C)C)cc2)ccc1C=O.
What is the InChIKey of tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate?
The InChIKey is QCDVLCOLGGDURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13-14(11-21)5-10-17(20-13)23-15-6-8-16(9-7-15)25-12-18(22)24-19(2,3)4/h5-11H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate?
tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate has a molecular weight of 359.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]sulfanylacetate is sourced from PubChem (CID 58835151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).