(E)-2-methylbut-2-enethial

C5H8S — CID 15758162

IUPAC(E)-2-methylbut-2-enethial
SMILESC/C=C(\C)C=S
InChIInChI=1S/C5H8S/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
InChIKeyULGPFROUBOCLQG-HWKANZROSA-N
MW100.19 g/mol
LogP1.95
Rot. Bonds1

About (E)-2-methylbut-2-enethial

(E)-2-methylbut-2-enethial (PubChem CID 15758162) has the molecular formula C5H8S and a molecular weight of 100.19 g/mol. Its IUPAC name is (E)-2-methylbut-2-enethial.

Molecular Properties

Compound Name(E)-2-methylbut-2-enethial
PubChem CID15758162
Molecular FormulaC5H8S
Molecular Weight100.19 g/mol
Exact Mass100.03
IUPAC Name(E)-2-methylbut-2-enethial
SMILESC/C=C(\C)C=S
InChIInChI=1S/C5H8S/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
InChIKeyULGPFROUBOCLQG-HWKANZROSA-N
XLogP1.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-enethial?
The IUPAC name of (E)-2-methylbut-2-enethial (CID 15758162) is (E)-2-methylbut-2-enethial.
What is the SMILES notation for (E)-2-methylbut-2-enethial?
The canonical SMILES for (E)-2-methylbut-2-enethial is C/C=C(\C)C=S.
What is the InChIKey of (E)-2-methylbut-2-enethial?
The InChIKey is ULGPFROUBOCLQG-HWKANZROSA-N. The full InChI is InChI=1S/C5H8S/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+.
What are the key properties of (E)-2-methylbut-2-enethial?
(E)-2-methylbut-2-enethial has a molecular weight of 100.19 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enethial is sourced from PubChem (CID 15758162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).