4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde

C14H20O2S — CID 103706200

IUPAC4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde
SMILESCOc1ccc(C=O)cc1CSC(C)C(C)C
InChIInChI=1S/C14H20O2S/c1-10(2)11(3)17-9-13-7-12(8-15)5-6-14(13)16-4/h5-8,10-11H,9H2,1-4H3
InChIKeyKDPJJLAHVBFKTL-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.79
Rot. Bonds6

About 4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde

4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde (PubChem CID 103706200) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde
PubChem CID103706200
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde
SMILESCOc1ccc(C=O)cc1CSC(C)C(C)C
InChIInChI=1S/C14H20O2S/c1-10(2)11(3)17-9-13-7-12(8-15)5-6-14(13)16-4/h5-8,10-11H,9H2,1-4H3
InChIKeyKDPJJLAHVBFKTL-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778710
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
4-methoxy-3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]benzaldehyde
CID 81057200
4-methoxy-3-[2-(2-methylpropoxy)ethoxymethyl]benzaldehyde
CID 106448329
4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde
CID 55753601
4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde
CID 3345198
4-methoxy-3-(3-methylbutan-2-yloxy)benzaldehyde
CID 117051953
3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778668
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde
CID 102722538
3-[(2R)-butan-2-yl]-4-methoxybenzaldehyde
CID 86324038
3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde
CID 86324039

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde?
The IUPAC name of 4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde (CID 103706200) is 4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde.
What is the SMILES notation for 4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde?
The canonical SMILES for 4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde is COc1ccc(C=O)cc1CSC(C)C(C)C.
What is the InChIKey of 4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde?
The InChIKey is KDPJJLAHVBFKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-10(2)11(3)17-9-13-7-12(8-15)5-6-14(13)16-4/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde?
4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde has a molecular weight of 252.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde is sourced from PubChem (CID 103706200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).