5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde

C10H12OS — CID 146324289

IUPAC5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde
SMILESCC(C)/C=C/c1ccc(C=O)s1
InChIInChI=1S/C10H12OS/c1-8(2)3-4-9-5-6-10(7-11)12-9/h3-8H,1-2H3/b4-3+
InChIKeyITYITGSWEOKEOO-ONEGZZNKSA-N
MW180.27 g/mol
LogP3.23
Rot. Bonds3

About 5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde

5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde (PubChem CID 146324289) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde
PubChem CID146324289
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde
SMILESCC(C)/C=C/c1ccc(C=O)s1
InChIInChI=1S/C10H12OS/c1-8(2)3-4-9-5-6-10(7-11)12-9/h3-8H,1-2H3/b4-3+
InChIKeyITYITGSWEOKEOO-ONEGZZNKSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde (CID 146324289) is 5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde is CC(C)/C=C/c1ccc(C=O)s1.
What is the InChIKey of 5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde?
The InChIKey is ITYITGSWEOKEOO-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H12OS/c1-8(2)3-4-9-5-6-10(7-11)12-9/h3-8H,1-2H3/b4-3+.
What are the key properties of 5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde?
5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde has a molecular weight of 180.27 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-methylbut-1-enyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 146324289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).