tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate

C13H17NO3S — CID 139307415

IUPACtert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate
SMILESCCSc1cc(C(=O)OC(C)(C)C)cnc1C=O
InChIInChI=1S/C13H17NO3S/c1-5-18-11-6-9(7-14-10(11)8-15)12(16)17-13(2,3)4/h6-8H,5H2,1-4H3
InChIKeyFVHVGBVUBKYJGH-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.96
Rot. Bonds4

About tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate

tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate (PubChem CID 139307415) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate
PubChem CID139307415
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nametert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate
SMILESCCSc1cc(C(=O)OC(C)(C)C)cnc1C=O
InChIInChI=1S/C13H17NO3S/c1-5-18-11-6-9(7-14-10(11)8-15)12(16)17-13(2,3)4/h6-8H,5H2,1-4H3
InChIKeyFVHVGBVUBKYJGH-UHFFFAOYSA-N
XLogP2.96
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
CID 142396864
6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid
CID 122462154
tert-butyl 6-amino-5-methylpyridine-3-carboxylate
CID 135394582
2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-3-carboxylic acid
CID 170171990
tert-butyl 5-chloro-6-methoxypyridine-3-carboxylate
CID 133063146
potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide
CID 172865916
tert-butyl 1-ethylpyrazole-4-carboxylate
CID 175447582
tert-butyl 5-formyl-1H-imidazole-2-carboxylate
CID 23057850
tert-butyl 5-aminopyrazine-2-carboxylate;ethyl formate
CID 158116533
tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate
CID 143940545
CID 90084192
CID 90084192
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate (CID 139307415) is tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate is CCSc1cc(C(=O)OC(C)(C)C)cnc1C=O.
What is the InChIKey of tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate?
The InChIKey is FVHVGBVUBKYJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-5-18-11-6-9(7-14-10(11)8-15)12(16)17-13(2,3)4/h6-8H,5H2,1-4H3.
What are the key properties of tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate?
tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethylsulfanyl-6-formylpyridine-3-carboxylate is sourced from PubChem (CID 139307415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).