2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid

C10H12O2S — CID 79729818

IUPAC2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)c1ccc(C)s1
InChIInChI=1S/C10H12O2S/c1-6-4-5-9(13-6)7(2)8(3)10(11)12/h4-5H,1-3H3,(H,11,12)
InChIKeyHURDULLMNSQPSV-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.93
Rot. Bonds2

About 2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid

2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid (PubChem CID 79729818) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid
PubChem CID79729818
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)c1ccc(C)s1
InChIInChI=1S/C10H12O2S/c1-6-4-5-9(13-6)7(2)8(3)10(11)12/h4-5H,1-3H3,(H,11,12)
InChIKeyHURDULLMNSQPSV-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid?
The IUPAC name of 2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid (CID 79729818) is 2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid?
The canonical SMILES for 2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid is CC(C(=O)O)=C(C)c1ccc(C)s1.
What is the InChIKey of 2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid?
The InChIKey is HURDULLMNSQPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-6-4-5-9(13-6)7(2)8(3)10(11)12/h4-5H,1-3H3,(H,11,12).
What are the key properties of 2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid?
2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid is sourced from PubChem (CID 79729818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).