2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid

C10H12O3S2 — CID 117362892

IUPAC2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid
SMILESCSc1cccc(C(O)C(=O)O)c1SC
InChIInChI=1S/C10H12O3S2/c1-14-7-5-3-4-6(9(7)15-2)8(11)10(12)13/h3-5,8,11H,1-2H3,(H,12,13)
InChIKeyQEPLAJFBSAXUQK-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.25
Rot. Bonds4

About 2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid

2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid (PubChem CID 117362892) has the molecular formula C10H12O3S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid
PubChem CID117362892
Molecular FormulaC10H12O3S2
Molecular Weight244.34 g/mol
Exact Mass244.02
IUPAC Name2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid
SMILESCSc1cccc(C(O)C(=O)O)c1SC
InChIInChI=1S/C10H12O3S2/c1-14-7-5-3-4-6(9(7)15-2)8(11)10(12)13/h3-5,8,11H,1-2H3,(H,12,13)
InChIKeyQEPLAJFBSAXUQK-UHFFFAOYSA-N
XLogP2.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118825421
methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate
CID 117328833
3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394679
(2R)-2-amino-2-(2-methylsulfanylphenyl)acetic acid
CID 130742230
2-amino-2-(2-hydroxy-3-methylsulfanylphenyl)acetic acid
CID 77128813
2-[2-(dimethylamino)-3-fluorophenyl]-2-hydroxyacetic acid
CID 117108572
1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one
CID 117325853
2-[3-fluoro-2-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetic acid
CID 117332015
2-(2-cyclobutylsulfanylphenyl)-2-hydroxyacetic acid
CID 117349355
CID 70117604
CID 70117604
2-(2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 54776000
(2S)-2-hydroxy-2-(2-iodophenyl)acetic acid
CID 139199353

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid (CID 117362892) is 2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid is CSc1cccc(C(O)C(=O)O)c1SC.
What is the InChIKey of 2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is QEPLAJFBSAXUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S2/c1-14-7-5-3-4-6(9(7)15-2)8(11)10(12)13/h3-5,8,11H,1-2H3,(H,12,13).
What are the key properties of 2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid?
2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 244.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 117362892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).