3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal

C15H20O2S — CID 15627209

IUPAC3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal
SMILESC=C(Sc1ccc(C)cc1)C(OC)C(C)(C)C=O
InChIInChI=1S/C15H20O2S/c1-11-6-8-13(9-7-11)18-12(2)14(17-5)15(3,4)10-16/h6-10,14H,2H2,1,3-5H3
InChIKeyXTXLYIGGUYCOCZ-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.84
Rot. Bonds6

About 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal

3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal (PubChem CID 15627209) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal.

Molecular Properties

Compound Name3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal
PubChem CID15627209
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal
SMILESC=C(Sc1ccc(C)cc1)C(OC)C(C)(C)C=O
InChIInChI=1S/C15H20O2S/c1-11-6-8-13(9-7-11)18-12(2)14(17-5)15(3,4)10-16/h6-10,14H,2H2,1,3-5H3
InChIKeyXTXLYIGGUYCOCZ-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal?
The IUPAC name of 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal (CID 15627209) is 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal.
What is the SMILES notation for 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal?
The canonical SMILES for 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal is C=C(Sc1ccc(C)cc1)C(OC)C(C)(C)C=O.
What is the InChIKey of 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal?
The InChIKey is XTXLYIGGUYCOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11-6-8-13(9-7-11)18-12(2)14(17-5)15(3,4)10-16/h6-10,14H,2H2,1,3-5H3.
What are the key properties of 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal?
3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal has a molecular weight of 264.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,2-dimethyl-4-(4-methylphenyl)sulfanylpent-4-enal is sourced from PubChem (CID 15627209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).