4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid

C12H15NO2S — CID 79148542

IUPAC4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid
SMILESCC(=CCSc1ccc(N)c(C)c1)C(=O)O
InChIInChI=1S/C12H15NO2S/c1-8(12(14)15)5-6-16-10-3-4-11(13)9(2)7-10/h3-5,7H,6,13H2,1-2H3,(H,14,15)
InChIKeyBJTMKAXDAYNDRJ-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.70
Rot. Bonds4

About 4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid

4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid (PubChem CID 79148542) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid
PubChem CID79148542
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid
SMILESCC(=CCSc1ccc(N)c(C)c1)C(=O)O
InChIInChI=1S/C12H15NO2S/c1-8(12(14)15)5-6-16-10-3-4-11(13)9(2)7-10/h3-5,7H,6,13H2,1-2H3,(H,14,15)
InChIKeyBJTMKAXDAYNDRJ-UHFFFAOYSA-N
XLogP2.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.70
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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Related Compounds

(E)-3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoic acid
CID 117736869
Ethyl (E)-3-(2-amino-5-(benzylthio)-4-fluorophenyl)acrylate
CID 117746832
Ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate
CID 123589747
ethyl (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoate
CID 162497952
3-(2-Amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoic acid
CID 173560102
(E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
CID 175393801
3-(6-Amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
CID 175393808
2-Amino-5-(butylsulfanyl)benzoic acid
CID 12713253
Methyl 3-[4-amino-3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 43617663
Methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate
CID 43617919
Ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate
CID 43618261
2-[(4-Amino-2-fluorophenyl)sulfanylmethyl]prop-2-enoic acid
CID 64114152

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid?
The IUPAC name of 4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid (CID 79148542) is 4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid is CC(=CCSc1ccc(N)c(C)c1)C(=O)O.
What is the InChIKey of 4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid?
The InChIKey is BJTMKAXDAYNDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-8(12(14)15)5-6-16-10-3-4-11(13)9(2)7-10/h3-5,7H,6,13H2,1-2H3,(H,14,15).
What are the key properties of 4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid?
4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid has a molecular weight of 237.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid is sourced from PubChem (CID 79148542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).