2-[(4-ethylsulfanylbenzoyl)amino]acetic acid

C11H13NO3S — CID 676962

IUPAC2-[(4-ethylsulfanylbenzoyl)amino]acetic acid
SMILESCCSc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c1-2-16-9-5-3-8(4-6-9)11(15)12-7-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)
InChIKeyBOCNTSOYJLZCSR-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.61
Rot. Bonds5

About 2-[(4-ethylsulfanylbenzoyl)amino]acetic acid

2-[(4-ethylsulfanylbenzoyl)amino]acetic acid (PubChem CID 676962) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(4-ethylsulfanylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-ethylsulfanylbenzoyl)amino]acetic acid
PubChem CID676962
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-[(4-ethylsulfanylbenzoyl)amino]acetic acid
SMILESCCSc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c1-2-16-9-5-3-8(4-6-9)11(15)12-7-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)
InChIKeyBOCNTSOYJLZCSR-UHFFFAOYSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[(4-ethylsulfanylbenzoyl)amino]acetic acid (CID 676962) is 2-[(4-ethylsulfanylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-ethylsulfanylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(4-ethylsulfanylbenzoyl)amino]acetic acid is CCSc1ccc(C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[(4-ethylsulfanylbenzoyl)amino]acetic acid?
The InChIKey is BOCNTSOYJLZCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-2-16-9-5-3-8(4-6-9)11(15)12-7-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 2-[(4-ethylsulfanylbenzoyl)amino]acetic acid?
2-[(4-ethylsulfanylbenzoyl)amino]acetic acid has a molecular weight of 239.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfanylbenzoyl)amino]acetic acid is sourced from PubChem (CID 676962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).