3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid

C11H13ClO3S — CID 64914967

IUPAC3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(CS(=O)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H13ClO3S/c1-8(11(13)14)6-16(15)7-9-2-4-10(12)5-3-9/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeySVWJBCIMENPYOT-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.31
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid

3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid (PubChem CID 64914967) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
PubChem CID64914967
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(CS(=O)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H13ClO3S/c1-8(11(13)14)6-16(15)7-9-2-4-10(12)5-3-9/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeySVWJBCIMENPYOT-UHFFFAOYSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid
CID 64915951
ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate
CID 114790866
3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64916747
4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
1-amino-3-[(4-chlorophenyl)methylsulfinyl]propan-2-ol
CID 114793183
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
CID 64915553
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
(2S)-1-(4-chlorophenoxy)-3-[(S)-(4-chlorophenyl)methylsulfinyl]propan-2-ol
CID 11895499
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid (CID 64914967) is 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid is CC(CS(=O)Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid?
The InChIKey is SVWJBCIMENPYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-8(11(13)14)6-16(15)7-9-2-4-10(12)5-3-9/h2-5,8H,6-7H2,1H3,(H,13,14).
What are the key properties of 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid?
3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid has a molecular weight of 260.74 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid is sourced from PubChem (CID 64914967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).