3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid

C11H13ClO3S — CID 114790011

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H13ClO3S/c1-11(15,10(13)14)7-16-6-8-2-4-9(12)5-3-8/h2-5,15H,6-7H2,1H3,(H,13,14)
InChIKeyQMMJLVTXHXPKGX-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.41
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid

3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid (PubChem CID 114790011) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
PubChem CID114790011
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H13ClO3S/c1-11(15,10(13)14)7-16-6-8-2-4-9(12)5-3-8/h2-5,15H,6-7H2,1H3,(H,13,14)
InChIKeyQMMJLVTXHXPKGX-UHFFFAOYSA-N
XLogP2.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 114791793
7-(4-chlorophenyl)-2-hydroxy-2-methylheptanoic acid
CID 150559838
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
CID 114791697
3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643847
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate
CID 114791658
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860
3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173045
3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid
CID 114791848
2-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 79387561

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid (CID 114790011) is 3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid is CC(O)(CSCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is QMMJLVTXHXPKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-11(15,10(13)14)7-16-6-8-2-4-9(12)5-3-8/h2-5,15H,6-7H2,1H3,(H,13,14).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid?
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 260.74 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 114790011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).