2-methylpent-4-enethial

C6H10S — CID 54010451

IUPAC2-methylpent-4-enethial
SMILESC=CCC(C)C=S
InChIInChI=1S/C6H10S/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3
InChIKeyLEOUMSZPJCCNHO-UHFFFAOYSA-N
MW114.21 g/mol
LogP2.20
Rot. Bonds3

About 2-methylpent-4-enethial

2-methylpent-4-enethial (PubChem CID 54010451) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is 2-methylpent-4-enethial.

Molecular Properties

Compound Name2-methylpent-4-enethial
PubChem CID54010451
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name2-methylpent-4-enethial
SMILESC=CCC(C)C=S
InChIInChI=1S/C6H10S/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3
InChIKeyLEOUMSZPJCCNHO-UHFFFAOYSA-N
XLogP2.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpent-4-enethial?
The IUPAC name of 2-methylpent-4-enethial (CID 54010451) is 2-methylpent-4-enethial.
What is the SMILES notation for 2-methylpent-4-enethial?
The canonical SMILES for 2-methylpent-4-enethial is C=CCC(C)C=S.
What is the InChIKey of 2-methylpent-4-enethial?
The InChIKey is LEOUMSZPJCCNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3.
What are the key properties of 2-methylpent-4-enethial?
2-methylpent-4-enethial has a molecular weight of 114.21 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-4-enethial is sourced from PubChem (CID 54010451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).