(E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid

C13H10O2S — CID 6235492

IUPAC(E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C13H10O2S/c14-13(15)9-7-11-6-8-12(16-11)10-4-2-1-3-5-10/h1-9H,(H,14,15)/b9-7+
InChIKeyUMDVSCUPOVDRQE-VQHVLOKHSA-N
MW230.29 g/mol
LogP3.51
Rot. Bonds3

About (E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid

(E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid (PubChem CID 6235492) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is (E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid
PubChem CID6235492
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name(E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C13H10O2S/c14-13(15)9-7-11-6-8-12(16-11)10-4-2-1-3-5-10/h1-9H,(H,14,15)/b9-7+
InChIKeyUMDVSCUPOVDRQE-VQHVLOKHSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.51
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 (E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid (CID 6235492) is (E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccccc2)s1.
What is the InChIKey of (E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is UMDVSCUPOVDRQE-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H10O2S/c14-13(15)9-7-11-6-8-12(16-11)10-4-2-1-3-5-10/h1-9H,(H,14,15)/b9-7+.
What are the key properties of (E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid?
(E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 230.29 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 6235492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).