(E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid

C8H8O2S — CID 1485238

IUPAC(E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid
SMILESCc1ccsc1/C=C/C(=O)O
InChIInChI=1S/C8H8O2S/c1-6-4-5-11-7(6)2-3-8(9)10/h2-5H,1H3,(H,9,10)/b3-2+
InChIKeyAUFDGOVNVKDTEB-NSCUHMNNSA-N
MW168.22 g/mol
LogP2.15
Rot. Bonds2

About (E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid

(E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid (PubChem CID 1485238) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid
PubChem CID1485238
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name(E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid
SMILESCc1ccsc1/C=C/C(=O)O
InChIInChI=1S/C8H8O2S/c1-6-4-5-11-7(6)2-3-8(9)10/h2-5H,1H3,(H,9,10)/b3-2+
InChIKeyAUFDGOVNVKDTEB-NSCUHMNNSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid (CID 1485238) is (E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid is Cc1ccsc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is AUFDGOVNVKDTEB-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8O2S/c1-6-4-5-11-7(6)2-3-8(9)10/h2-5H,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid?
(E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 168.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 1485238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).