2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine

C13H17ClFNO2S — CID 134552929

IUPAC2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine
SMILESCC(C)(C)S(=O)CC1(c2ncc(Cl)cc2F)COC1
InChIInChI=1S/C13H17ClFNO2S/c1-12(2,3)19(17)8-13(6-18-7-13)11-10(15)4-9(14)5-16-11/h4-5H,6-8H2,1-3H3
InChIKeyLSQWWABPNJXJHJ-UHFFFAOYSA-N
MW305.80 g/mol
LogP2.69
Rot. Bonds3

About 2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine

2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine (PubChem CID 134552929) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is 2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine.

Molecular Properties

Compound Name2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine
PubChem CID134552929
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Name2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine
SMILESCC(C)(C)S(=O)CC1(c2ncc(Cl)cc2F)COC1
InChIInChI=1S/C13H17ClFNO2S/c1-12(2,3)19(17)8-13(6-18-7-13)11-10(15)4-9(14)5-16-11/h4-5H,6-8H2,1-3H3
InChIKeyLSQWWABPNJXJHJ-UHFFFAOYSA-N
XLogP2.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine?
The IUPAC name of 2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine (CID 134552929) is 2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine.
What is the SMILES notation for 2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine?
The canonical SMILES for 2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine is CC(C)(C)S(=O)CC1(c2ncc(Cl)cc2F)COC1.
What is the InChIKey of 2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine?
The InChIKey is LSQWWABPNJXJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-12(2,3)19(17)8-13(6-18-7-13)11-10(15)4-9(14)5-16-11/h4-5H,6-8H2,1-3H3.
What are the key properties of 2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine?
2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine has a molecular weight of 305.80 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylsulfinylmethyl)oxetan-3-yl]-5-chloro-3-fluoropyridine is sourced from PubChem (CID 134552929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).