2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid

C11H14O3S — CID 94768509

IUPAC2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid
SMILESCOc1ccccc1CCSCC(=O)O
InChIInChI=1S/C11H14O3S/c1-14-10-5-3-2-4-9(10)6-7-15-8-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)
InChIKeyWIGXHDDBADUBKZ-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.06
Rot. Bonds6

About 2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid

2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid (PubChem CID 94768509) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid
PubChem CID94768509
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid
SMILESCOc1ccccc1CCSCC(=O)O
InChIInChI=1S/C11H14O3S/c1-14-10-5-3-2-4-9(10)6-7-15-8-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)
InChIKeyWIGXHDDBADUBKZ-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-2-[2-[2-(2-methoxyphenyl)ethyldisulfanyl]ethyl]benzene
CID 175444939
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
1-methoxy-2-(2-phenylsulfanylethyl)benzene
CID 101404831
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569624
2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106262014
2-[3-(2-methoxyphenyl)propanoylamino]acetic acid
CID 43091942
2-[2-(2-methoxyphenyl)ethylamino]-2-methylpropanoic acid
CID 94687146
sodium 3-(2-methoxyphenyl)propanoate
CID 141006192
1-(2-methoxyphenyl)-4-methylpentan-3-one
CID 58133956
N-[2-(2-methoxyphenyl)ethyl]-2-phenylsulfanylacetamide
CID 26777809
N-[2-(2-methoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112766496

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid (CID 94768509) is 2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid is COc1ccccc1CCSCC(=O)O.
What is the InChIKey of 2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid?
The InChIKey is WIGXHDDBADUBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-14-10-5-3-2-4-9(10)6-7-15-8-11(12)13/h2-5H,6-8H2,1H3,(H,12,13).
What are the key properties of 2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid?
2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid has a molecular weight of 226.30 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 94768509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).