2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid

C10H10Cl2O3S — CID 60982347

IUPAC2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C10H10Cl2O3S/c1-6(10(13)14)16(15)5-7-8(11)3-2-4-9(7)12/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeySEEDODCQSRSIPZ-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.72
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid

2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid (PubChem CID 60982347) has the molecular formula C10H10Cl2O3S and a molecular weight of 281.16 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid
PubChem CID60982347
Molecular FormulaC10H10Cl2O3S
Molecular Weight281.16 g/mol
Exact Mass279.97
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C10H10Cl2O3S/c1-6(10(13)14)16(15)5-7-8(11)3-2-4-9(7)12/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeySEEDODCQSRSIPZ-UHFFFAOYSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(S)-(2,6-dichlorophenyl)methylsulfinyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 52521050
4-(2,6-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81009397
2-[(2,6-dichlorophenyl)methyl]propanedioic acid
CID 170895382
(2S)-2-[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]-N-(2-fluorophenyl)propanamide
CID 95169378
2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 54883256
(2R)-2-[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599486
(2S)-2-[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599483
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
2-(pyridin-2-ylmethylsulfinyl)propanoic acid
CID 60982235
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
2-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propanoic acid
CID 79439415
(2S)-2-amino-N-[(2,6-dichlorophenyl)methyl]propanamide
CID 66568204

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid (CID 60982347) is 2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid is CC(C(=O)O)S(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid?
The InChIKey is SEEDODCQSRSIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O3S/c1-6(10(13)14)16(15)5-7-8(11)3-2-4-9(7)12/h2-4,6H,5H2,1H3,(H,13,14).
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid?
2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid has a molecular weight of 281.16 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 60982347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).