2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid

C11H11NO3S — CID 64928194

IUPAC2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid
SMILESCC(C#N)S(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H11NO3S/c1-8(7-12)16(15)10-4-2-9(3-5-10)6-11(13)14/h2-5,8H,6H2,1H3,(H,13,14)
InChIKeyXDWMBTIZTLTSPD-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.33
Rot. Bonds4

About 2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid

2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid (PubChem CID 64928194) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid
PubChem CID64928194
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid
SMILESCC(C#N)S(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H11NO3S/c1-8(7-12)16(15)10-4-2-9(3-5-10)6-11(13)14/h2-5,8H,6H2,1H3,(H,13,14)
InChIKeyXDWMBTIZTLTSPD-UHFFFAOYSA-N
XLogP1.33
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
CID 64927402
2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
CID 64928384
2-(4-bromophenyl)sulfinylpropanenitrile
CID 64689883
2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
CID 64929959
(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 11020514
2-[4-(1-hydroxyethyl)phenyl]acetic acid
CID 71406306
2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid
CID 62668415
2-[4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]acetic acid
CID 61464585
2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile
CID 81190670
2-phenylacetic acid;dihydrate
CID 168967514
2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
CID 64927206
2-(4-propan-2-ylphenyl)sulfinylbutanenitrile
CID 64692515

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid (CID 64928194) is 2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid is CC(C#N)S(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid?
The InChIKey is XDWMBTIZTLTSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-8(7-12)16(15)10-4-2-9(3-5-10)6-11(13)14/h2-5,8H,6H2,1H3,(H,13,14).
What are the key properties of 2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid?
2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid has a molecular weight of 237.28 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid is sourced from PubChem (CID 64928194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).