(E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal

C9H10OS — CID 15080954

IUPAC(E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal
SMILESC/C(C=O)=C\c1ccc(C)s1
InChIInChI=1S/C9H10OS/c1-7(6-10)5-9-4-3-8(2)11-9/h3-6H,1-2H3/b7-5+
InChIKeyPGGBSHBWJLEPTI-FNORWQNLSA-N
MW166.24 g/mol
LogP2.66
Rot. Bonds2

About (E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal

(E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal (PubChem CID 15080954) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is (E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal
PubChem CID15080954
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC Name(E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal
SMILESC/C(C=O)=C\c1ccc(C)s1
InChIInChI=1S/C9H10OS/c1-7(6-10)5-9-4-3-8(2)11-9/h3-6H,1-2H3/b7-5+
InChIKeyPGGBSHBWJLEPTI-FNORWQNLSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal?
The IUPAC name of (E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal (CID 15080954) is (E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal.
What is the SMILES notation for (E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal?
The canonical SMILES for (E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal is C/C(C=O)=C\c1ccc(C)s1.
What is the InChIKey of (E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal?
The InChIKey is PGGBSHBWJLEPTI-FNORWQNLSA-N. The full InChI is InChI=1S/C9H10OS/c1-7(6-10)5-9-4-3-8(2)11-9/h3-6H,1-2H3/b7-5+.
What are the key properties of (E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal?
(E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal has a molecular weight of 166.24 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(5-methylthiophen-2-yl)prop-2-enal is sourced from PubChem (CID 15080954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).