3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal

C14H18O2S — CID 14224838

IUPAC3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal
SMILESC=C(C=O)C(C)(CSc1ccc(C)cc1)OC
InChIInChI=1S/C14H18O2S/c1-11-5-7-13(8-6-11)17-10-14(3,16-4)12(2)9-15/h5-9H,2,10H2,1,3-4H3
InChIKeyFMDOMRXQQGUYKS-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.25
Rot. Bonds6

About 3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal

3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal (PubChem CID 14224838) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal.

Molecular Properties

Compound Name3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal
PubChem CID14224838
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal
SMILESC=C(C=O)C(C)(CSc1ccc(C)cc1)OC
InChIInChI=1S/C14H18O2S/c1-11-5-7-13(8-6-11)17-10-14(3,16-4)12(2)9-15/h5-9H,2,10H2,1,3-4H3
InChIKeyFMDOMRXQQGUYKS-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal?
The IUPAC name of 3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal (CID 14224838) is 3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal.
What is the SMILES notation for 3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal?
The canonical SMILES for 3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal is C=C(C=O)C(C)(CSc1ccc(C)cc1)OC.
What is the InChIKey of 3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal?
The InChIKey is FMDOMRXQQGUYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11-5-7-13(8-6-11)17-10-14(3,16-4)12(2)9-15/h5-9H,2,10H2,1,3-4H3.
What are the key properties of 3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal?
3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal has a molecular weight of 250.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal is sourced from PubChem (CID 14224838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).