3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal

C14H20O2S — CID 117384480

IUPAC3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal
SMILESCCc1cc(OC)c(C(C)CC=O)cc1SC
InChIInChI=1S/C14H20O2S/c1-5-11-8-13(16-3)12(9-14(11)17-4)10(2)6-7-15/h7-10H,5-6H2,1-4H3
InChIKeyAFQPRPPFUAUMNU-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.67
Rot. Bonds6

About 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal

3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal (PubChem CID 117384480) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal.

Molecular Properties

Compound Name3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal
PubChem CID117384480
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal
SMILESCCc1cc(OC)c(C(C)CC=O)cc1SC
InChIInChI=1S/C14H20O2S/c1-5-11-8-13(16-3)12(9-14(11)17-4)10(2)6-7-15/h7-10H,5-6H2,1-4H3
InChIKeyAFQPRPPFUAUMNU-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
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

2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propan-1-ol
CID 117353827
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
CID 117318165
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117344835
3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid
CID 117426862
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal
CID 117357983
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal?
The IUPAC name of 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal (CID 117384480) is 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal.
What is the SMILES notation for 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal?
The canonical SMILES for 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal is CCc1cc(OC)c(C(C)CC=O)cc1SC.
What is the InChIKey of 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal?
The InChIKey is AFQPRPPFUAUMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-5-11-8-13(16-3)12(9-14(11)17-4)10(2)6-7-15/h7-10H,5-6H2,1-4H3.
What are the key properties of 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal?
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal has a molecular weight of 252.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal is sourced from PubChem (CID 117384480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).