2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid

C16H17NO3S — CID 115461036

IUPAC2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
SMILESCOc1cc(N)ccc1SCc1ccccc1CC(=O)O
InChIInChI=1S/C16H17NO3S/c1-20-14-9-13(17)6-7-15(14)21-10-12-5-3-2-4-11(12)8-16(18)19/h2-7,9H,8,10,17H2,1H3,(H,18,19)
InChIKeyVYJYXSUKAZQQSF-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.20
Rot. Bonds6

About 2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid

2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 115461036) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
PubChem CID115461036
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
SMILESCOc1cc(N)ccc1SCc1ccccc1CC(=O)O
InChIInChI=1S/C16H17NO3S/c1-20-14-9-13(17)6-7-15(14)21-10-12-5-3-2-4-11(12)8-16(18)19/h2-7,9H,8,10,17H2,1H3,(H,18,19)
InChIKeyVYJYXSUKAZQQSF-UHFFFAOYSA-N
XLogP3.20
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80729994
3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79836671
2-[2-[(5-amino-2-methoxyphenoxy)methyl]phenyl]acetic acid
CID 115460494
3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide
CID 79836686
4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 112652436
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
3-(4-amino-2-methoxyphenyl)sulfanyl-2-methylpropanamide
CID 79829901
4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822256
propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate
CID 79823041
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79830804
methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79836506

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid (CID 115461036) is 2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid is COc1cc(N)ccc1SCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is VYJYXSUKAZQQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-20-14-9-13(17)6-7-15(14)21-10-12-5-3-2-4-11(12)8-16(18)19/h2-7,9H,8,10,17H2,1H3,(H,18,19).
What are the key properties of 2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid?
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 303.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 115461036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).