2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid

C12H14BrNO3S — CID 648081

IUPAC2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid
SMILESO=C(O)CSCCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3S/c13-9-3-5-10(6-4-9)14-11(15)2-1-7-18-8-12(16)17/h3-6H,1-2,7-8H2,(H,14,15)(H,16,17)
InChIKeyUALGVINVWKRCBK-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.99
Rot. Bonds7

About 2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid

2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid (PubChem CID 648081) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid
PubChem CID648081
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid
SMILESO=C(O)CSCCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3S/c13-9-3-5-10(6-4-9)14-11(15)2-1-7-18-8-12(16)17/h3-6H,1-2,7-8H2,(H,14,15)(H,16,17)
InChIKeyUALGVINVWKRCBK-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid?
The IUPAC name of 2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid (CID 648081) is 2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid is O=C(O)CSCCCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid?
The InChIKey is UALGVINVWKRCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-9-3-5-10(6-4-9)14-11(15)2-1-7-18-8-12(16)17/h3-6H,1-2,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid?
2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid has a molecular weight of 332.22 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromoanilino)-4-oxobutyl]sulfanylacetic acid is sourced from PubChem (CID 648081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).