2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal

C10H14O2S — CID 57077707

IUPAC2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal
SMILESCC(C=O)=CCSCC=C(C)C=O
InChIInChI=1S/C10H14O2S/c1-9(7-11)3-5-13-6-4-10(2)8-12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyDXXBHBDKHBLKKS-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.01
Rot. Bonds6

About 2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal

2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal (PubChem CID 57077707) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal.

Molecular Properties

Compound Name2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal
PubChem CID57077707
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal
SMILESCC(C=O)=CCSCC=C(C)C=O
InChIInChI=1S/C10H14O2S/c1-9(7-11)3-5-13-6-4-10(2)8-12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyDXXBHBDKHBLKKS-UHFFFAOYSA-N
XLogP2.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal?
The IUPAC name of 2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal (CID 57077707) is 2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal.
What is the SMILES notation for 2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal?
The canonical SMILES for 2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal is CC(C=O)=CCSCC=C(C)C=O.
What is the InChIKey of 2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal?
The InChIKey is DXXBHBDKHBLKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-9(7-11)3-5-13-6-4-10(2)8-12/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal?
2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal has a molecular weight of 198.29 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal is sourced from PubChem (CID 57077707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).