2-[(4-cyanophenyl)methylsulfinyl]acetic acid

C10H9NO3S — CID 60982325

IUPAC2-[(4-cyanophenyl)methylsulfinyl]acetic acid
SMILESN#Cc1ccc(CS(=O)CC(=O)O)cc1
InChIInChI=1S/C10H9NO3S/c11-5-8-1-3-9(4-2-8)6-15(14)7-10(12)13/h1-4H,6-7H2,(H,12,13)
InChIKeyXDDKSCSUNNLVHL-UHFFFAOYSA-N
MW223.25 g/mol
LogP0.89
Rot. Bonds4

About 2-[(4-cyanophenyl)methylsulfinyl]acetic acid

2-[(4-cyanophenyl)methylsulfinyl]acetic acid (PubChem CID 60982325) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfinyl]acetic acid
PubChem CID60982325
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name2-[(4-cyanophenyl)methylsulfinyl]acetic acid
SMILESN#Cc1ccc(CS(=O)CC(=O)O)cc1
InChIInChI=1S/C10H9NO3S/c11-5-8-1-3-9(4-2-8)6-15(14)7-10(12)13/h1-4H,6-7H2,(H,12,13)
InChIKeyXDDKSCSUNNLVHL-UHFFFAOYSA-N
XLogP0.89
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfinyl]acetic acid?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfinyl]acetic acid (CID 60982325) is 2-[(4-cyanophenyl)methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfinyl]acetic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfinyl]acetic acid is N#Cc1ccc(CS(=O)CC(=O)O)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfinyl]acetic acid?
The InChIKey is XDDKSCSUNNLVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c11-5-8-1-3-9(4-2-8)6-15(14)7-10(12)13/h1-4H,6-7H2,(H,12,13).
What are the key properties of 2-[(4-cyanophenyl)methylsulfinyl]acetic acid?
2-[(4-cyanophenyl)methylsulfinyl]acetic acid has a molecular weight of 223.25 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfinyl]acetic acid is sourced from PubChem (CID 60982325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).