ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate

C19H20O4S2 — CID 134502710

IUPACethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate
SMILESCCOC(=O)c1ccc(CSC(=S)OCCOc2ccccc2)cc1
InChIInChI=1S/C19H20O4S2/c1-2-21-18(20)16-10-8-15(9-11-16)14-25-19(24)23-13-12-22-17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3
InChIKeyKXIXHIXLCKGRKF-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.48
Rot. Bonds8

About ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate

ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate (PubChem CID 134502710) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate
PubChem CID134502710
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Nameethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate
SMILESCCOC(=O)c1ccc(CSC(=S)OCCOc2ccccc2)cc1
InChIInChI=1S/C19H20O4S2/c1-2-21-18(20)16-10-8-15(9-11-16)14-25-19(24)23-13-12-22-17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3
InChIKeyKXIXHIXLCKGRKF-UHFFFAOYSA-N
XLogP4.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
2-phenoxyethyl 4-(cyanomethyl)benzoate
CID 82179689
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 163743019
2-phenoxyethyl 4-propan-2-yloxybenzoate
CID 23011936
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
3-[[[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl 4-(ethoxycarbothioylsulfanylmethyl)benzoate
CID 58507664
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
CID 158970570
CID 158970570
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353721

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate?
The IUPAC name of ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate (CID 134502710) is ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate.
What is the SMILES notation for ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate?
The canonical SMILES for ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate is CCOC(=O)c1ccc(CSC(=S)OCCOc2ccccc2)cc1.
What is the InChIKey of ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate?
The InChIKey is KXIXHIXLCKGRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S2/c1-2-21-18(20)16-10-8-15(9-11-16)14-25-19(24)23-13-12-22-17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3.
What are the key properties of ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate?
ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate has a molecular weight of 376.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-phenoxyethoxycarbothioylsulfanylmethyl)benzoate is sourced from PubChem (CID 134502710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).