2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate

C21H26O4S — CID 11999390

IUPAC2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate
SMILESCCOC(CSc1ccc(CCOC(=O)c2ccccc2)cc1)OCC
InChIInChI=1S/C21H26O4S/c1-3-23-20(24-4-2)16-26-19-12-10-17(11-13-19)14-15-25-21(22)18-8-6-5-7-9-18/h5-13,20H,3-4,14-16H2,1-2H3
InChIKeyPJSFBEQELKCWON-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.58
Rot. Bonds11

About 2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate

2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate (PubChem CID 11999390) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is 2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate.

Molecular Properties

Compound Name2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate
PubChem CID11999390
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate
SMILESCCOC(CSc1ccc(CCOC(=O)c2ccccc2)cc1)OCC
InChIInChI=1S/C21H26O4S/c1-3-23-20(24-4-2)16-26-19-12-10-17(11-13-19)14-15-25-21(22)18-8-6-5-7-9-18/h5-13,20H,3-4,14-16H2,1-2H3
InChIKeyPJSFBEQELKCWON-UHFFFAOYSA-N
XLogP4.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.58
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

4-(2,2-diethoxyethylsulfanyl)benzoic acid
CID 80503201
(2-ethoxy-2-phenylmethoxyethyl) benzoate
CID 67036825
2-[4-(benzamidomethyl)phenyl]ethyl benzoate
CID 67530892
2-phenylethyl 4-hydroxybenzoate
CID 11977778
2-[3-chloro-4-[(1S)-1-hydroxyethyl]phenyl]ethyl benzoate
CID 141145951
2-benzoyloxyethyl benzoate;ethene
CID 67969171
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
azane;2-methoxyethyl benzoate
CID 174560204
ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
2-[2-(1-aminopropoxy)ethoxy]ethyl benzoate
CID 146533433
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate?
The IUPAC name of 2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate (CID 11999390) is 2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate.
What is the SMILES notation for 2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate?
The canonical SMILES for 2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate is CCOC(CSc1ccc(CCOC(=O)c2ccccc2)cc1)OCC.
What is the InChIKey of 2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate?
The InChIKey is PJSFBEQELKCWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4S/c1-3-23-20(24-4-2)16-26-19-12-10-17(11-13-19)14-15-25-21(22)18-8-6-5-7-9-18/h5-13,20H,3-4,14-16H2,1-2H3.
What are the key properties of 2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate?
2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate has a molecular weight of 374.50 g/mol, XLogP of 4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate is sourced from PubChem (CID 11999390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).