(E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid

C7H5ClO2S — CID 88503797

IUPAC(E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(Cl)=C\c1cccs1
InChIInChI=1S/C7H5ClO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-4H,(H,9,10)/b6-4+
InChIKeyIZNKTIWBDJMFRA-GQCTYLIASA-N
MW188.63 g/mol
LogP2.41
Rot. Bonds2

About (E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid

(E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid (PubChem CID 88503797) has the molecular formula C7H5ClO2S and a molecular weight of 188.63 g/mol. Its IUPAC name is (E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid
PubChem CID88503797
Molecular FormulaC7H5ClO2S
Molecular Weight188.63 g/mol
Exact Mass187.97
IUPAC Name(E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(Cl)=C\c1cccs1
InChIInChI=1S/C7H5ClO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-4H,(H,9,10)/b6-4+
InChIKeyIZNKTIWBDJMFRA-GQCTYLIASA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.63
LogP ≤ 52.41
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)-2-chloro-3-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid (CID 88503797) is (E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid is O=C(O)/C(Cl)=C\c1cccs1.
What is the InChIKey of (E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid?
The InChIKey is IZNKTIWBDJMFRA-GQCTYLIASA-N. The full InChI is InChI=1S/C7H5ClO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-4H,(H,9,10)/b6-4+.
What are the key properties of (E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid?
(E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid has a molecular weight of 188.63 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 88503797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).