methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate

C15H21FO4S2 — CID 22666313

IUPACmethyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate
SMILESCCOC(CSc1ccc(C(=O)OC)c(F)c1SC)OCC
InChIInChI=1S/C15H21FO4S2/c1-5-19-12(20-6-2)9-22-11-8-7-10(15(17)18-3)13(16)14(11)21-4/h7-8,12H,5-6,9H2,1-4H3
InChIKeyVIYXVMATOMDCJW-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.83
Rot. Bonds9

About methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate

methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate (PubChem CID 22666313) has the molecular formula C15H21FO4S2 and a molecular weight of 348.46 g/mol. Its IUPAC name is methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate
PubChem CID22666313
Molecular FormulaC15H21FO4S2
Molecular Weight348.46 g/mol
Exact Mass348.09
IUPAC Namemethyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate
SMILESCCOC(CSc1ccc(C(=O)OC)c(F)c1SC)OCC
InChIInChI=1S/C15H21FO4S2/c1-5-19-12(20-6-2)9-22-11-8-7-10(15(17)18-3)13(16)14(11)21-4/h7-8,12H,5-6,9H2,1-4H3
InChIKeyVIYXVMATOMDCJW-UHFFFAOYSA-N
XLogP3.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate
CID 18691612
methyl 3-fluoro-4-methoxy-2-methylsulfanylbenzoate
CID 163198181
4-(2,2-diethoxyethylsulfanyl)benzoic acid
CID 80503201
methyl 2-(diethoxymethyl)-4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzoate
CID 58701876
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126
1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene
CID 10106471
methyl 4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-2-fluorobenzoate
CID 156640185
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate
CID 79547520
methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate
CID 22666465
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate
CID 54088631

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate?
The IUPAC name of methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate (CID 22666313) is methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate.
What is the SMILES notation for methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate?
The canonical SMILES for methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate is CCOC(CSc1ccc(C(=O)OC)c(F)c1SC)OCC.
What is the InChIKey of methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate?
The InChIKey is VIYXVMATOMDCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO4S2/c1-5-19-12(20-6-2)9-22-11-8-7-10(15(17)18-3)13(16)14(11)21-4/h7-8,12H,5-6,9H2,1-4H3.
What are the key properties of methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate?
methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate has a molecular weight of 348.46 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-diethoxyethylsulfanyl)-2-fluoro-3-methylsulfanylbenzoate is sourced from PubChem (CID 22666313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).