2-[2-[(S)-methylsulfinyl]phenyl]acetic acid

C9H10O3S — CID 97358995

IUPAC2-[2-[(S)-methylsulfinyl]phenyl]acetic acid
SMILESC[S@](=O)c1ccccc1CC(=O)O
InChIInChI=1S/C9H10O3S/c1-13(12)8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/t13-/m0/s1
InChIKeySDVMHTJFIXENIU-ZDUSSCGKSA-N
MW198.24 g/mol
LogP1.05
Rot. Bonds3

About 2-[2-[(S)-methylsulfinyl]phenyl]acetic acid

2-[2-[(S)-methylsulfinyl]phenyl]acetic acid (PubChem CID 97358995) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-[2-[(S)-methylsulfinyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(S)-methylsulfinyl]phenyl]acetic acid
PubChem CID97358995
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-[2-[(S)-methylsulfinyl]phenyl]acetic acid
SMILESC[S@](=O)c1ccccc1CC(=O)O
InChIInChI=1S/C9H10O3S/c1-13(12)8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/t13-/m0/s1
InChIKeySDVMHTJFIXENIU-ZDUSSCGKSA-N
XLogP1.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(S)-methylsulfinyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(S)-methylsulfinyl]phenyl]acetic acid (CID 97358995) is 2-[2-[(S)-methylsulfinyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(S)-methylsulfinyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(S)-methylsulfinyl]phenyl]acetic acid is C[S@](=O)c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(S)-methylsulfinyl]phenyl]acetic acid?
The InChIKey is SDVMHTJFIXENIU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C9H10O3S/c1-13(12)8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/t13-/m0/s1.
What are the key properties of 2-[2-[(S)-methylsulfinyl]phenyl]acetic acid?
2-[2-[(S)-methylsulfinyl]phenyl]acetic acid has a molecular weight of 198.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(S)-methylsulfinyl]phenyl]acetic acid is sourced from PubChem (CID 97358995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).