methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate

C18H18O3S — CID 174910956

IUPACmethyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate
SMILESCCc1ccc(-c2c(SC)cccc2C(=O)OC)c(C=O)c1
InChIInChI=1S/C18H18O3S/c1-4-12-8-9-14(13(10-12)11-19)17-15(18(20)21-2)6-5-7-16(17)22-3/h5-11H,4H2,1-3H3
InChIKeyVOECXBZLQZMNQR-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.24
Rot. Bonds5

About methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate

methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate (PubChem CID 174910956) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate
PubChem CID174910956
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Namemethyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate
SMILESCCc1ccc(-c2c(SC)cccc2C(=O)OC)c(C=O)c1
InChIInChI=1S/C18H18O3S/c1-4-12-8-9-14(13(10-12)11-19)17-15(18(20)21-2)6-5-7-16(17)22-3/h5-11H,4H2,1-3H3
InChIKeyVOECXBZLQZMNQR-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
methyl 4-ethyl-2-ethylsulfanylbenzoate
CID 91876490
methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate
CID 87177710
N-(3-ethylphenyl)-2-methylsulfanylbenzamide
CID 2591348
methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate
CID 129079363
methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate
CID 20631617
2-methoxycarbonyl-3-methylsulfanylbenzoic acid
CID 91880800
methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate
CID 91881360
methyl 6-tert-butyl-3-formylazulene-1-carboxylate
CID 15440525
2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde
CID 131555518
methyl 2-fluoro-5-(2-oxoethyl)benzoate
CID 57443298

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate?
The IUPAC name of methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate (CID 174910956) is methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate.
What is the SMILES notation for methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate?
The canonical SMILES for methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate is CCc1ccc(-c2c(SC)cccc2C(=O)OC)c(C=O)c1.
What is the InChIKey of methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate?
The InChIKey is VOECXBZLQZMNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-4-12-8-9-14(13(10-12)11-19)17-15(18(20)21-2)6-5-7-16(17)22-3/h5-11H,4H2,1-3H3.
What are the key properties of methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate?
methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate has a molecular weight of 314.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate is sourced from PubChem (CID 174910956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).