3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid

C11H11F2NO2S — CID 66912343

IUPAC3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CSc2ccc(F)cc2F)C1
InChIInChI=1S/C11H11F2NO2S/c12-8-1-2-10(9(13)3-8)17-6-7-4-14(5-7)11(15)16/h1-3,7H,4-6H2,(H,15,16)
InChIKeyHYXFCMVFJJGJPW-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.67
Rot. Bonds3

About 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid

3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid (PubChem CID 66912343) has the molecular formula C11H11F2NO2S and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid
PubChem CID66912343
Molecular FormulaC11H11F2NO2S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CSc2ccc(F)cc2F)C1
InChIInChI=1S/C11H11F2NO2S/c12-8-1-2-10(9(13)3-8)17-6-7-4-14(5-7)11(15)16/h1-3,7H,4-6H2,(H,15,16)
InChIKeyHYXFCMVFJJGJPW-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-Butyl 3-(phenylthio)azetidine-1-carboxylate
CID 89768689
1-(Azetidin-1-yl)-2-[(4-fluorophenyl)sulfanyl]ethan-1-one
CID 25638844
4-(4-Fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
4-[(4-Fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid
CID 18538508
Tert-butyl 3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylate
CID 21978363
Tert-butyl 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylate
CID 21978398
Tert-butyl 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylate
CID 21978424
3-[Fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid
CID 66912269
3-[(4-Fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid
CID 66912372
3-[(2,4-Difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid
CID 66912532
2-(4-Fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxylic acid
CID 67816069
3-[2-[3-(Trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylic acid
CID 68523062

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid (CID 66912343) is 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid is O=C(O)N1CC(CSc2ccc(F)cc2F)C1.
What is the InChIKey of 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid?
The InChIKey is HYXFCMVFJJGJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2S/c12-8-1-2-10(9(13)3-8)17-6-7-4-14(5-7)11(15)16/h1-3,7H,4-6H2,(H,15,16).
What are the key properties of 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid?
3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid has a molecular weight of 259.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 66912343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).