methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate

C19H22O3S — CID 134318373

IUPACmethyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate
SMILESCCSC(c1ccc(C(=O)OC)cc1)c1cc(C)ccc1OC
InChIInChI=1S/C19H22O3S/c1-5-23-18(16-12-13(2)6-11-17(16)21-3)14-7-9-15(10-8-14)19(20)22-4/h6-12,18H,5H2,1-4H3
InChIKeyQTAPRPCFFJWMQF-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.63
Rot. Bonds6

About methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate

methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate (PubChem CID 134318373) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate
PubChem CID134318373
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Namemethyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate
SMILESCCSC(c1ccc(C(=O)OC)cc1)c1cc(C)ccc1OC
InChIInChI=1S/C19H22O3S/c1-5-23-18(16-12-13(2)6-11-17(16)21-3)14-7-9-15(10-8-14)19(20)22-4/h6-12,18H,5H2,1-4H3
InChIKeyQTAPRPCFFJWMQF-UHFFFAOYSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]sulfamoyl]benzoate
CID 26530406
(4-ethylsulfanylphenyl)-(2-methoxy-5-methylphenyl)methanol
CID 106848292
hexane;methyl 4-methylbenzoate
CID 143689226
2-[ethylsulfanyl-(4-methylphenyl)methyl]-1,3-dimethoxy-5-methylbenzene
CID 134318324
methyl 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-methylpentanoate
CID 43732405
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
ethyl 2-hydroxy-2-(2-methoxy-5-methylphenyl)acetate
CID 10775496
2-(2-methoxy-5-methylphenyl)pentan-3-one
CID 79308264
methyl 4-[(2-methoxy-5-methylbenzoyl)amino]benzoate
CID 9043924
methyl 2-[1-(2-methoxy-5-methylphenyl)ethylamino]butanoate
CID 115352551
methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate
CID 19861864

Frequently Asked Questions

What is the IUPAC name of methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate?
The IUPAC name of methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate (CID 134318373) is methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate.
What is the SMILES notation for methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate?
The canonical SMILES for methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate is CCSC(c1ccc(C(=O)OC)cc1)c1cc(C)ccc1OC.
What is the InChIKey of methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate?
The InChIKey is QTAPRPCFFJWMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-5-23-18(16-12-13(2)6-11-17(16)21-3)14-7-9-15(10-8-14)19(20)22-4/h6-12,18H,5H2,1-4H3.
What are the key properties of methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate?
methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate has a molecular weight of 330.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethylsulfanyl-(2-methoxy-5-methylphenyl)methyl]benzoate is sourced from PubChem (CID 134318373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).