4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid

C12H14BrNO2S — CID 79532965

IUPAC4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid
SMILESCCC(=CCSc1cc(Br)ccc1N)C(=O)O
InChIInChI=1S/C12H14BrNO2S/c1-2-8(12(15)16)5-6-17-11-7-9(13)3-4-10(11)14/h3-5,7H,2,6,14H2,1H3,(H,15,16)
InChIKeyFHBMIWWWDZLRPY-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.54
Rot. Bonds5

About 4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid

4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid (PubChem CID 79532965) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid
PubChem CID79532965
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid
SMILESCCC(=CCSc1cc(Br)ccc1N)C(=O)O
InChIInChI=1S/C12H14BrNO2S/c1-2-8(12(15)16)5-6-17-11-7-9(13)3-4-10(11)14/h3-5,7H,2,6,14H2,1H3,(H,15,16)
InChIKeyFHBMIWWWDZLRPY-UHFFFAOYSA-N
XLogP3.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid (CID 79532965) is 4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid is CCC(=CCSc1cc(Br)ccc1N)C(=O)O.
What is the InChIKey of 4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid?
The InChIKey is FHBMIWWWDZLRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-2-8(12(15)16)5-6-17-11-7-9(13)3-4-10(11)14/h3-5,7H,2,6,14H2,1H3,(H,15,16).
What are the key properties of 4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid?
4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid has a molecular weight of 316.22 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid is sourced from PubChem (CID 79532965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).