2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid

C9H10O2S — CID 116866302

IUPAC2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid
SMILESC=C(Cc1sccc1C)C(=O)O
InChIInChI=1S/C9H10O2S/c1-6-3-4-12-8(6)5-7(2)9(10)11/h3-4H,2,5H2,1H3,(H,10,11)
InChIKeyRGEAXIOLNQOFIE-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.24
Rot. Bonds3

About 2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid

2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid (PubChem CID 116866302) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid
PubChem CID116866302
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid
SMILESC=C(Cc1sccc1C)C(=O)O
InChIInChI=1S/C9H10O2S/c1-6-3-4-12-8(6)5-7(2)9(10)11/h3-4H,2,5H2,1H3,(H,10,11)
InChIKeyRGEAXIOLNQOFIE-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.24
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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Related Compounds

N-methyl-2-(3-methylthiophen-2-yl)acetamide
CID 67628204
1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid
CID 121200341
2-hydroxy-3-(3-methylthiophen-2-yl)propanoic acid
CID 21313688
3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]cyclobutane-1-carboxylic acid
CID 117043007
(2-ethoxy-2-oxoethyl) 2-(3-methylthiophen-2-yl)acetate
CID 54165480
4-(3-methylthiophen-2-yl)butan-2-one
CID 11041114
CID 172777676
CID 172777676
1,3-dimethyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 115169307
2-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 60718810
4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
CID 65056095
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-sulfanylpropanamide
CID 115167982
3-(3-methylthiophen-2-yl)-2-phenylpropanoic acid
CID 79014830

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid (CID 116866302) is 2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid is C=C(Cc1sccc1C)C(=O)O.
What is the InChIKey of 2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid?
The InChIKey is RGEAXIOLNQOFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-6-3-4-12-8(6)5-7(2)9(10)11/h3-4H,2,5H2,1H3,(H,10,11).
What are the key properties of 2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid?
2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid has a molecular weight of 182.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 116866302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).