2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid

C15H15NO3S — CID 91880029

IUPAC2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCOc1ccc(Sc2ccc(N)cc2CC(=O)O)cc1
InChIInChI=1S/C15H15NO3S/c1-19-12-3-5-13(6-4-12)20-14-7-2-11(16)8-10(14)9-15(17)18/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyLDAPCYISHCEZPW-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.06
Rot. Bonds5

About 2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid

2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid (PubChem CID 91880029) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid
PubChem CID91880029
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCOc1ccc(Sc2ccc(N)cc2CC(=O)O)cc1
InChIInChI=1S/C15H15NO3S/c1-19-12-3-5-13(6-4-12)20-14-7-2-11(16)8-10(14)9-15(17)18/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyLDAPCYISHCEZPW-UHFFFAOYSA-N
XLogP3.06
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878983
2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid
CID 91879688
4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
CID 91880001
3-iodo-4-(4-methoxyphenyl)sulfanylaniline
CID 66093804
2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879151
2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid
CID 91878952
2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
CID 91878314
5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile
CID 2769212
4-(4-methoxyphenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 60926562
[2-(4-methoxyphenyl)sulfanyl-5-methylphenyl]methanamine
CID 107931436
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid (CID 91880029) is 2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid is COc1ccc(Sc2ccc(N)cc2CC(=O)O)cc1.
What is the InChIKey of 2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid?
The InChIKey is LDAPCYISHCEZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-19-12-3-5-13(6-4-12)20-14-7-2-11(16)8-10(14)9-15(17)18/h2-8H,9,16H2,1H3,(H,17,18).
What are the key properties of 2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid?
2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid has a molecular weight of 289.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91880029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).