(4-fluoro-2-pyridinyl)methylsulfanyl butanoate

C10H12FNO2S — CID 67711960

IUPAC(4-fluoro-2-pyridinyl)methylsulfanyl butanoate
SMILESCCCC(=O)OSCc1cc(F)ccn1
InChIInChI=1S/C10H12FNO2S/c1-2-3-10(13)14-15-7-9-6-8(11)4-5-12-9/h4-6H,2-3,7H2,1H3
InChIKeyZGYDXUBNZFPXNI-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.71
Rot. Bonds5

About (4-fluoro-2-pyridinyl)methylsulfanyl butanoate

(4-fluoro-2-pyridinyl)methylsulfanyl butanoate (PubChem CID 67711960) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is (4-fluoro-2-pyridinyl)methylsulfanyl butanoate.

Molecular Properties

Compound Name(4-fluoro-2-pyridinyl)methylsulfanyl butanoate
PubChem CID67711960
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name(4-fluoro-2-pyridinyl)methylsulfanyl butanoate
SMILESCCCC(=O)OSCc1cc(F)ccn1
InChIInChI=1S/C10H12FNO2S/c1-2-3-10(13)14-15-7-9-6-8(11)4-5-12-9/h4-6H,2-3,7H2,1H3
InChIKeyZGYDXUBNZFPXNI-UHFFFAOYSA-N
XLogP2.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoro-2-pyridinyl)butanoic acid
CID 68878358
4-fluoro-2-(methoxymethyl)pyridine
CID 91185425
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
(2-chloro-4-fluorophenyl) butanoate
CID 151885359
(2,3-difluoro-4-pyridinyl) butanoate
CID 70080810
1-(4-fluoro-2-pyridinyl)pentan-2-amine
CID 159004163
(2-bromo-4-fluorophenyl) butanoate
CID 537734
[1-(6-fluoroquinolin-4-yl)piperidin-4-yl] butanoate
CID 175115794
disodium;methyl 4-fluoropyridine-2-carboxylate;dichloride
CID 172849137
methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate
CID 79245815
1-(4-propyl-2-pyridinyl)pentan-2-one
CID 123890630
butanoyl 3,5-difluorobenzoate
CID 170923415

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-pyridinyl)methylsulfanyl butanoate?
The IUPAC name of (4-fluoro-2-pyridinyl)methylsulfanyl butanoate (CID 67711960) is (4-fluoro-2-pyridinyl)methylsulfanyl butanoate.
What is the SMILES notation for (4-fluoro-2-pyridinyl)methylsulfanyl butanoate?
The canonical SMILES for (4-fluoro-2-pyridinyl)methylsulfanyl butanoate is CCCC(=O)OSCc1cc(F)ccn1.
What is the InChIKey of (4-fluoro-2-pyridinyl)methylsulfanyl butanoate?
The InChIKey is ZGYDXUBNZFPXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c1-2-3-10(13)14-15-7-9-6-8(11)4-5-12-9/h4-6H,2-3,7H2,1H3.
What are the key properties of (4-fluoro-2-pyridinyl)methylsulfanyl butanoate?
(4-fluoro-2-pyridinyl)methylsulfanyl butanoate has a molecular weight of 229.28 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-pyridinyl)methylsulfanyl butanoate is sourced from PubChem (CID 67711960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).