2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid

C11H14O3S — CID 931256

IUPAC2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid
SMILESCOc1ccc(CSCC(=O)O)cc1C
InChIInChI=1S/C11H14O3S/c1-8-5-9(3-4-10(8)14-2)6-15-7-11(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKeyVGFYGDGYRAPNFH-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.32
Rot. Bonds5

About 2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid

2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid (PubChem CID 931256) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid
PubChem CID931256
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid
SMILESCOc1ccc(CSCC(=O)O)cc1C
InChIInChI=1S/C11H14O3S/c1-8-5-9(3-4-10(8)14-2)6-15-7-11(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKeyVGFYGDGYRAPNFH-UHFFFAOYSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid
CID 94769435
N-(2-benzylsulfanylethyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 100765199
2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid
CID 24754535
3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163503
2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061983
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536
4-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 62961520
3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 167848707
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid
CID 82129654
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
2-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 65061478
3-[3-(4-methoxy-3-methylphenyl)propanoylamino]propanoic acid
CID 110835538

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid (CID 931256) is 2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid is COc1ccc(CSCC(=O)O)cc1C.
What is the InChIKey of 2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid?
The InChIKey is VGFYGDGYRAPNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8-5-9(3-4-10(8)14-2)6-15-7-11(12)13/h3-5H,6-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid?
2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid has a molecular weight of 226.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methylphenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 931256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).