3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde

C10H10O2S — CID 173077000

IUPAC3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde
SMILESC/C=C(\C)C(=O)c1ccsc1C=O
InChIInChI=1S/C10H10O2S/c1-3-7(2)10(12)8-4-5-13-9(8)6-11/h3-6H,1-2H3/b7-3+
InChIKeyBNBSUAFFRMJIGZ-XVNBXDOJSA-N
MW194.25 g/mol
LogP2.71
Rot. Bonds3

About 3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde

3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde (PubChem CID 173077000) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde
PubChem CID173077000
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde
SMILESC/C=C(\C)C(=O)c1ccsc1C=O
InChIInChI=1S/C10H10O2S/c1-3-7(2)10(12)8-4-5-13-9(8)6-11/h3-6H,1-2H3/b7-3+
InChIKeyBNBSUAFFRMJIGZ-XVNBXDOJSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde?
The IUPAC name of 3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde (CID 173077000) is 3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde?
The canonical SMILES for 3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde is C/C=C(\C)C(=O)c1ccsc1C=O.
What is the InChIKey of 3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde?
The InChIKey is BNBSUAFFRMJIGZ-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H10O2S/c1-3-7(2)10(12)8-4-5-13-9(8)6-11/h3-6H,1-2H3/b7-3+.
What are the key properties of 3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde?
3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde has a molecular weight of 194.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 173077000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).