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

C12H15NO2S — CID 77005662

IUPAC4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CSc1ccc(N)cc1C
InChIInChI=1S/C12H15NO2S/c1-8(5-12(14)15)7-16-11-4-3-10(13)6-9(11)2/h3-6H,7,13H2,1-2H3,(H,14,15)
InChIKeyVNACYJJMYJJANP-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.70
Rot. Bonds4

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

4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid (PubChem CID 77005662) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid
PubChem CID77005662
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CSc1ccc(N)cc1C
InChIInChI=1S/C12H15NO2S/c1-8(5-12(14)15)7-16-11-4-3-10(13)6-9(11)2/h3-6H,7,13H2,1-2H3,(H,14,15)
InChIKeyVNACYJJMYJJANP-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

N'-acetyl-2-(4-amino-2-methylphenyl)sulfanylacetohydrazide
CID 43302863
tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
CID 43302830
4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline
CID 60872244
N-[2-(4-amino-2-methylphenyl)sulfanylethyl]acetamide
CID 43303052
ethyl N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]carbamate
CID 43303038
4-(2-chlorophenyl)sulfanyl-3-methylbut-2-enoic acid
CID 76975138
2-(4-amino-2-methylphenyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 43303113
2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 43303092
2-(4-amino-2-methylphenyl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 43303009
2-(4-amino-2-methylphenyl)sulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 43303062
2-(4-amino-2-methylphenyl)sulfanyl-N-(5-chloro-2-methylphenyl)acetamide
CID 43302965
2-(4-amino-2-methylphenyl)sulfanyl-N-(4-cyanophenyl)acetamide
CID 43302970

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid?
The IUPAC name of 4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid (CID 77005662) is 4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid is CC(=CC(=O)O)CSc1ccc(N)cc1C.
What is the InChIKey of 4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid?
The InChIKey is VNACYJJMYJJANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-8(5-12(14)15)7-16-11-4-3-10(13)6-9(11)2/h3-6H,7,13H2,1-2H3,(H,14,15).
What are the key properties of 4-(4-amino-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid?
4-(4-amino-2-methylphenyl)sulfanyl-3-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-2-methylphenyl)sulfanyl-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).