(E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid

C13H17NO2S — CID 115236909

IUPAC(E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid
SMILESCC(C)Sc1ccc(NC/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO2S/c1-10(2)17-12-7-5-11(6-8-12)14-9-3-4-13(15)16/h3-8,10,14H,9H2,1-2H3,(H,15,16)/b4-3+
InChIKeyBJIVPJOIDCUBPV-ONEGZZNKSA-N
MW251.35 g/mol
LogP3.24
Rot. Bonds6

About (E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid

(E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid (PubChem CID 115236909) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid
PubChem CID115236909
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid
SMILESCC(C)Sc1ccc(NC/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO2S/c1-10(2)17-12-7-5-11(6-8-12)14-9-3-4-13(15)16/h3-8,10,14H,9H2,1-2H3,(H,15,16)/b4-3+
InChIKeyBJIVPJOIDCUBPV-ONEGZZNKSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propan-2-ylsulfanylanilino)acetic acid
CID 82494664
(4-propan-2-ylsulfanylphenyl)carbamic acid
CID 115170656
(E)-4-[4-(dimethylamino)anilino]but-2-enoic acid
CID 103239361
5-(4-propan-2-ylsulfanylanilino)pentanoic acid
CID 115218894
2-(4-propan-2-ylsulfanylanilino)ethanol
CID 96671487
N-methyl-N'-(4-propan-2-ylsulfanylphenyl)methanediamine
CID 115226560
3-amino-2,2-dimethyl-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115154519
3-amino-3-methyl-N-(4-propan-2-ylsulfanylphenyl)butanamide
CID 115154849
1-propan-2-yl-3-(4-propan-2-ylsulfanylphenyl)urea
CID 110774685
3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115162345
N-(4-propan-2-ylsulfanylphenyl)cyclopropanecarboxamide
CID 110778678
4-acetamido-N-(4-propan-2-ylsulfanylphenyl)benzamide
CID 110793142

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid (CID 115236909) is (E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid is CC(C)Sc1ccc(NC/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid?
The InChIKey is BJIVPJOIDCUBPV-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(2)17-12-7-5-11(6-8-12)14-9-3-4-13(15)16/h3-8,10,14H,9H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of (E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid?
(E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid has a molecular weight of 251.35 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-propan-2-ylsulfanylanilino)but-2-enoic acid is sourced from PubChem (CID 115236909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).