2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid

C12H14BrNO3S — CID 104570178

IUPAC2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCCc1cc(Br)ccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-2-8-5-9(13)3-4-10(8)14-11(15)6-18-7-12(16)17/h3-5H,2,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyQEEODDYCPKUACH-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.77
Rot. Bonds6

About 2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570178) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104570178
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCCc1cc(Br)ccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-2-8-5-9(13)3-4-10(8)14-11(15)6-18-7-12(16)17/h3-5H,2,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyQEEODDYCPKUACH-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569112
N-(4-bromo-2-ethylphenyl)-2-sulfanylacetamide
CID 81289356
2-amino-N-(4-bromo-2-ethylphenyl)acetamide;hydrochloride
CID 119291314
4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81287078
N-(4-bromo-2-ethylphenyl)-3-(ethylamino)propanamide
CID 81291962
N-(4-bromo-2-ethylphenyl)-2-(4-sulfanylphenyl)acetamide
CID 107033074
2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 4105609
N-(4-bromo-2-ethylphenyl)-3-phenylprop-2-ynamide
CID 81003933
2-[2-(aminomethyl)phenyl]-N-(4-bromo-2-ethylphenyl)acetamide
CID 81313356
1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 81287082
3-(4-bromo-2-ethylphenyl)-1,1-diethylurea
CID 81003513
2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569724

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid (CID 104570178) is 2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid is CCc1cc(Br)ccc1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is QEEODDYCPKUACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-2-8-5-9(13)3-4-10(8)14-11(15)6-18-7-12(16)17/h3-5H,2,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 332.22 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).