3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid

C11H13FO3S — CID 64916747

IUPAC3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(CS(=O)Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C11H13FO3S/c1-8(11(13)14)6-16(15)7-9-3-2-4-10(12)5-9/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyXSTJWOQLIKHSKN-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.80
Rot. Bonds5

About 3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid

3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid (PubChem CID 64916747) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
PubChem CID64916747
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(CS(=O)Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C11H13FO3S/c1-8(11(13)14)6-16(15)7-9-3-2-4-10(12)5-9/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyXSTJWOQLIKHSKN-UHFFFAOYSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
CID 60981912
1-[(3-fluorophenyl)methylsulfinyl]propan-2-amine
CID 81189316
3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827
2-[(3-fluorophenyl)methylsulfinyl]-2-phenylacetic acid
CID 123122505
1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 47022782
(2R)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-phenylpropanamide
CID 95332151
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
(2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-methyl-N-phenylpropanamide
CID 95599553
(2R)-N-benzyl-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-methylpropanamide
CID 95599542
4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220897
2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
CID 64915553
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid (CID 64916747) is 3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid is CC(CS(=O)Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid?
The InChIKey is XSTJWOQLIKHSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c1-8(11(13)14)6-16(15)7-9-3-2-4-10(12)5-9/h2-5,8H,6-7H2,1H3,(H,13,14).
What are the key properties of 3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid?
3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid is sourced from PubChem (CID 64916747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).