2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid

C11H13NO4S — CID 22592715

IUPAC2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid
SMILESNc1ccccc1SCC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H13NO4S/c12-8-3-1-2-4-9(8)17-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6,12H2,(H,13,14)(H,15,16)
InChIKeyRUKHJXNIQNUYHH-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.54
Rot. Bonds6

About 2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid

2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid (PubChem CID 22592715) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid.

Molecular Properties

Compound Name2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid
PubChem CID22592715
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid
SMILESNc1ccccc1SCC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H13NO4S/c12-8-3-1-2-4-9(8)17-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6,12H2,(H,13,14)(H,15,16)
InChIKeyRUKHJXNIQNUYHH-UHFFFAOYSA-N
XLogP1.54
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid?
The IUPAC name of 2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid (CID 22592715) is 2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid.
What is the SMILES notation for 2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid?
The canonical SMILES for 2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid is Nc1ccccc1SCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid?
The InChIKey is RUKHJXNIQNUYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c12-8-3-1-2-4-9(8)17-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid?
2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid has a molecular weight of 255.29 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)sulfanylmethyl]butanedioic acid is sourced from PubChem (CID 22592715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).