methylsulfanylmethyl 3,4-dimethoxybenzoate

C11H14O4S — CID 70677984

IUPACmethylsulfanylmethyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCSC)cc1OC
InChIInChI=1S/C11H14O4S/c1-13-9-5-4-8(6-10(9)14-2)11(12)15-7-16-3/h4-6H,7H2,1-3H3
InChIKeyHLKULXFLXSNPFX-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.18
Rot. Bonds5

About methylsulfanylmethyl 3,4-dimethoxybenzoate

methylsulfanylmethyl 3,4-dimethoxybenzoate (PubChem CID 70677984) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is methylsulfanylmethyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Namemethylsulfanylmethyl 3,4-dimethoxybenzoate
PubChem CID70677984
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Namemethylsulfanylmethyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCSC)cc1OC
InChIInChI=1S/C11H14O4S/c1-13-9-5-4-8(6-10(9)14-2)11(12)15-7-16-3/h4-6H,7H2,1-3H3
InChIKeyHLKULXFLXSNPFX-UHFFFAOYSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.18
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

2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
2-methylsulfanylethyl 3-methoxy-4-phenylmethoxybenzoate
CID 86977014
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride
CID 175234881
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
[(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate
CID 57145427
(2,6-dichlorophenyl)methyl 3,4-dimethoxybenzoate
CID 925956
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride
CID 2912784
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl 3,4-dimethoxybenzoate?
The IUPAC name of methylsulfanylmethyl 3,4-dimethoxybenzoate (CID 70677984) is methylsulfanylmethyl 3,4-dimethoxybenzoate.
What is the SMILES notation for methylsulfanylmethyl 3,4-dimethoxybenzoate?
The canonical SMILES for methylsulfanylmethyl 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCSC)cc1OC.
What is the InChIKey of methylsulfanylmethyl 3,4-dimethoxybenzoate?
The InChIKey is HLKULXFLXSNPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-13-9-5-4-8(6-10(9)14-2)11(12)15-7-16-3/h4-6H,7H2,1-3H3.
What are the key properties of methylsulfanylmethyl 3,4-dimethoxybenzoate?
methylsulfanylmethyl 3,4-dimethoxybenzoate has a molecular weight of 242.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 70677984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).