(Z)-2-methyl-4-methylidene-5-oxohex-2-enethial

C8H10OS — CID 156716767

IUPAC(Z)-2-methyl-4-methylidene-5-oxohex-2-enethial
SMILESC=C(/C=C(/C)C=S)C(C)=O
InChIInChI=1S/C8H10OS/c1-6(5-10)4-7(2)8(3)9/h4-5H,2H2,1,3H3/b6-4-
InChIKeyRAQKXZOZXQZWJC-XQRVVYSFSA-N
MW154.23 g/mol
LogP2.08
Rot. Bonds3

About (Z)-2-methyl-4-methylidene-5-oxohex-2-enethial

(Z)-2-methyl-4-methylidene-5-oxohex-2-enethial (PubChem CID 156716767) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is (Z)-2-methyl-4-methylidene-5-oxohex-2-enethial.

Molecular Properties

Compound Name(Z)-2-methyl-4-methylidene-5-oxohex-2-enethial
PubChem CID156716767
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name(Z)-2-methyl-4-methylidene-5-oxohex-2-enethial
SMILESC=C(/C=C(/C)C=S)C(C)=O
InChIInChI=1S/C8H10OS/c1-6(5-10)4-7(2)8(3)9/h4-5H,2H2,1,3H3/b6-4-
InChIKeyRAQKXZOZXQZWJC-XQRVVYSFSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-methylidene-5-oxohex-2-enethial?
The IUPAC name of (Z)-2-methyl-4-methylidene-5-oxohex-2-enethial (CID 156716767) is (Z)-2-methyl-4-methylidene-5-oxohex-2-enethial.
What is the SMILES notation for (Z)-2-methyl-4-methylidene-5-oxohex-2-enethial?
The canonical SMILES for (Z)-2-methyl-4-methylidene-5-oxohex-2-enethial is C=C(/C=C(/C)C=S)C(C)=O.
What is the InChIKey of (Z)-2-methyl-4-methylidene-5-oxohex-2-enethial?
The InChIKey is RAQKXZOZXQZWJC-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H10OS/c1-6(5-10)4-7(2)8(3)9/h4-5H,2H2,1,3H3/b6-4-.
What are the key properties of (Z)-2-methyl-4-methylidene-5-oxohex-2-enethial?
(Z)-2-methyl-4-methylidene-5-oxohex-2-enethial has a molecular weight of 154.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-methylidene-5-oxohex-2-enethial is sourced from PubChem (CID 156716767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).