4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid

C12H14O3S — CID 77075793

IUPAC4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid
SMILESCOc1ccccc1SCC=C(C)C(=O)O
InChIInChI=1S/C12H14O3S/c1-9(12(13)14)7-8-16-11-6-4-3-5-10(11)15-2/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyOMVIRXORBBOOIS-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.82
Rot. Bonds5

About 4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid

4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid (PubChem CID 77075793) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid
PubChem CID77075793
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid
SMILESCOc1ccccc1SCC=C(C)C(=O)O
InChIInChI=1S/C12H14O3S/c1-9(12(13)14)7-8-16-11-6-4-3-5-10(11)15-2/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyOMVIRXORBBOOIS-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2-[(E)-4-(2-methoxyphenyl)sulfanylbut-2-enyl]sulfanylbenzene
CID 60593855
(E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one
CID 19902761
(Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid
CID 103231830
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
2-(2-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 52772198
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene
CID 58500338
2-ethoxy-4-(2-methoxyphenyl)sulfanylbutanoic acid
CID 63098622
2-methyl-4-(1-phenylethoxy)but-2-enoic acid
CID 77074877
4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77076446
2-amino-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-phenylacetamide
CID 119319309
4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile
CID 61290551

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid?
The IUPAC name of 4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid (CID 77075793) is 4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid is COc1ccccc1SCC=C(C)C(=O)O.
What is the InChIKey of 4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid?
The InChIKey is OMVIRXORBBOOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9(12(13)14)7-8-16-11-6-4-3-5-10(11)15-2/h3-7H,8H2,1-2H3,(H,13,14).
What are the key properties of 4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid?
4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid has a molecular weight of 238.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid is sourced from PubChem (CID 77075793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).