methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate

C13H17FO3S — CID 114348526

IUPACmethyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C13H17FO3S/c1-9-6-12(14)5-4-11(9)8-18(16)10(2)7-13(15)17-3/h4-6,10H,7-8H2,1-3H3
InChIKeyDGHQAPHTVZYKMQ-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.33
Rot. Bonds5

About methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate

methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate (PubChem CID 114348526) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate
PubChem CID114348526
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Namemethyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C13H17FO3S/c1-9-6-12(14)5-4-11(9)8-18(16)10(2)7-13(15)17-3/h4-6,10H,7-8H2,1-3H3
InChIKeyDGHQAPHTVZYKMQ-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate
CID 66115542
2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid
CID 105355650
2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
CID 62393913
methyl 3-(2-chloro-5-fluorophenyl)butanoate
CID 171372743
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
CID 66115994
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171243535
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392
methyl 3-(4-fluoro-2-iodoanilino)butanoate
CID 79768929
methyl 4-amino-3-(2,4-difluorophenyl)pentanoate
CID 66096858
1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate?
The IUPAC name of methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate (CID 114348526) is methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate.
What is the SMILES notation for methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate?
The canonical SMILES for methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate is COC(=O)CC(C)S(=O)Cc1ccc(F)cc1C.
What is the InChIKey of methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate?
The InChIKey is DGHQAPHTVZYKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-9-6-12(14)5-4-11(9)8-18(16)10(2)7-13(15)17-3/h4-6,10H,7-8H2,1-3H3.
What are the key properties of methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate?
methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate has a molecular weight of 272.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate is sourced from PubChem (CID 114348526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).