(E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid

C10H12O2S — CID 83957672

IUPAC(E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(C)s1
InChIInChI=1S/C10H12O2S/c1-3-8(6-10(11)12)9-5-4-7(2)13-9/h4-6H,3H2,1-2H3,(H,11,12)/b8-6+
InChIKeyUCWMKLQQGRCZQG-SOFGYWHQSA-N
MW196.27 g/mol
LogP2.93
Rot. Bonds3

About (E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid

(E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid (PubChem CID 83957672) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid
PubChem CID83957672
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(C)s1
InChIInChI=1S/C10H12O2S/c1-3-8(6-10(11)12)9-5-4-7(2)13-9/h4-6H,3H2,1-2H3,(H,11,12)/b8-6+
InChIKeyUCWMKLQQGRCZQG-SOFGYWHQSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 (E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid?
The IUPAC name of (E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid (CID 83957672) is (E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid?
The canonical SMILES for (E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid is CC/C(=C\C(=O)O)c1ccc(C)s1.
What is the InChIKey of (E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid?
The InChIKey is UCWMKLQQGRCZQG-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H12O2S/c1-3-8(6-10(11)12)9-5-4-7(2)13-9/h4-6H,3H2,1-2H3,(H,11,12)/b8-6+.
What are the key properties of (E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid?
(E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid is sourced from PubChem (CID 83957672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).