methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate

C15H22O4S — CID 18691612

IUPACmethyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate
SMILESCCOC(CSc1ccc(C(=O)OC)c(C)c1)OCC
InChIInChI=1S/C15H22O4S/c1-5-18-14(19-6-2)10-20-12-7-8-13(11(3)9-12)15(16)17-4/h7-9,14H,5-6,10H2,1-4H3
InChIKeyHAOJHLLGFKNJCF-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.27
Rot. Bonds8

About methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate

methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate (PubChem CID 18691612) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate
PubChem CID18691612
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Namemethyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate
SMILESCCOC(CSc1ccc(C(=O)OC)c(C)c1)OCC
InChIInChI=1S/C15H22O4S/c1-5-18-14(19-6-2)10-20-12-7-8-13(11(3)9-12)15(16)17-4/h7-9,14H,5-6,10H2,1-4H3
InChIKeyHAOJHLLGFKNJCF-UHFFFAOYSA-N
XLogP3.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate
CID 22666465
ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396
4-(2,2-diethoxyethylsulfanyl)benzoic acid
CID 80503201
methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate
CID 22666313
5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
CID 91876166
methyl 4-(1-ethoxyethenyl)-2-methylbenzoate
CID 126751882
methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate
CID 88925202
methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 7456509
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate?
The IUPAC name of methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate (CID 18691612) is methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate?
The canonical SMILES for methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate is CCOC(CSc1ccc(C(=O)OC)c(C)c1)OCC.
What is the InChIKey of methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate?
The InChIKey is HAOJHLLGFKNJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-5-18-14(19-6-2)10-20-12-7-8-13(11(3)9-12)15(16)17-4/h7-9,14H,5-6,10H2,1-4H3.
What are the key properties of methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate?
methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate has a molecular weight of 298.40 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate is sourced from PubChem (CID 18691612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).