cyclobutyl 2-methylsulfanylpyridine-4-carboxylate

C11H13NO2S — CID 75518060

IUPACcyclobutyl 2-methylsulfanylpyridine-4-carboxylate
SMILESCSc1cc(C(=O)OC2CCC2)ccn1
InChIInChI=1S/C11H13NO2S/c1-15-10-7-8(5-6-12-10)11(13)14-9-3-2-4-9/h5-7,9H,2-4H2,1H3
InChIKeyOYEYESYDMSMFPF-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.51
Rot. Bonds3

About cyclobutyl 2-methylsulfanylpyridine-4-carboxylate

cyclobutyl 2-methylsulfanylpyridine-4-carboxylate (PubChem CID 75518060) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is cyclobutyl 2-methylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Namecyclobutyl 2-methylsulfanylpyridine-4-carboxylate
PubChem CID75518060
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Namecyclobutyl 2-methylsulfanylpyridine-4-carboxylate
SMILESCSc1cc(C(=O)OC2CCC2)ccn1
InChIInChI=1S/C11H13NO2S/c1-15-10-7-8(5-6-12-10)11(13)14-9-3-2-4-9/h5-7,9H,2-4H2,1H3
InChIKeyOYEYESYDMSMFPF-UHFFFAOYSA-N
XLogP2.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide
CID 126562476
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692
cyclobutyl 3,4-difluorobenzoate
CID 174934695
cyclobutyl 3-methylbenzoate
CID 530470
[(1S,2S)-2-methylcyclopropyl]-[3-(2-methylsulfanylpyridine-4-carbonyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]methanone
CID 166419566
cyclopentyl 4-fluorobenzoate
CID 579482
2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid
CID 114619584
(3,4-dimethylcyclohexyl) 2-aminopyridine-4-carboxylate
CID 64746905
cyclopentyl 3-hydroxybenzoate
CID 82096879
cyclobutyl 3-amino-4-(dimethylamino)benzoate
CID 62383283
cyclohexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839194
ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate
CID 169291384

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-methylsulfanylpyridine-4-carboxylate?
The IUPAC name of cyclobutyl 2-methylsulfanylpyridine-4-carboxylate (CID 75518060) is cyclobutyl 2-methylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for cyclobutyl 2-methylsulfanylpyridine-4-carboxylate?
The canonical SMILES for cyclobutyl 2-methylsulfanylpyridine-4-carboxylate is CSc1cc(C(=O)OC2CCC2)ccn1.
What is the InChIKey of cyclobutyl 2-methylsulfanylpyridine-4-carboxylate?
The InChIKey is OYEYESYDMSMFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-15-10-7-8(5-6-12-10)11(13)14-9-3-2-4-9/h5-7,9H,2-4H2,1H3.
What are the key properties of cyclobutyl 2-methylsulfanylpyridine-4-carboxylate?
cyclobutyl 2-methylsulfanylpyridine-4-carboxylate has a molecular weight of 223.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-methylsulfanylpyridine-4-carboxylate is sourced from PubChem (CID 75518060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).