methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate

C17H18O3S — CID 60627947

IUPACmethyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCSc2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O3S/c1-13-3-9-16(10-4-13)21-12-11-20-15-7-5-14(6-8-15)17(18)19-2/h3-10H,11-12H2,1-2H3
InChIKeyMMLAUEGLSQYOIQ-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.95
Rot. Bonds6

About methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate

methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate (PubChem CID 60627947) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate
PubChem CID60627947
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Namemethyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCSc2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O3S/c1-13-3-9-16(10-4-13)21-12-11-20-15-7-5-14(6-8-15)17(18)19-2/h3-10H,11-12H2,1-2H3
InChIKeyMMLAUEGLSQYOIQ-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[2-(4-methylphenoxy)ethylsulfanyl]acetyl]amino]benzoate
CID 31543376
N-(4-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 38003479
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
methyl 4-[3-(methylamino)propylsulfanyl]benzoate
CID 106441067
methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
CID 102033956
methyl 4-(2-methylsulfonyloxyethylsulfanyl)benzoate
CID 139631096
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-(2-acetylsulfanylethylsulfanyl)benzoate
CID 18350696
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate?
The IUPAC name of methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate (CID 60627947) is methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate is COC(=O)c1ccc(OCCSc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate?
The InChIKey is MMLAUEGLSQYOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-13-3-9-16(10-4-13)21-12-11-20-15-7-5-14(6-8-15)17(18)19-2/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate?
methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate has a molecular weight of 302.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate is sourced from PubChem (CID 60627947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).