ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate

C18H20O4S — CID 23451891

IUPACethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate
SMILESCCO.CCOC(=O)c1ccccc1C(=O)c1ccc(S)cc1
InChIInChI=1S/C16H14O3S.C2H6O/c1-2-19-16(18)14-6-4-3-5-13(14)15(17)11-7-9-12(20)10-8-11;1-2-3/h3-10,20H,2H2,1H3;3H,2H2,1H3
InChIKeyQRPPYPWLMWAUOS-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.38
Rot. Bonds4

About ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate

ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate (PubChem CID 23451891) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate.

Molecular Properties

Compound Nameethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate
PubChem CID23451891
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Nameethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate
SMILESCCO.CCOC(=O)c1ccccc1C(=O)c1ccc(S)cc1
InChIInChI=1S/C16H14O3S.C2H6O/c1-2-19-16(18)14-6-4-3-5-13(14)15(17)11-7-9-12(20)10-8-11;1-2-3/h3-10,20H,2H2,1H3;3H,2H2,1H3
InChIKeyQRPPYPWLMWAUOS-UHFFFAOYSA-N
XLogP3.38
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
(2-amino-2-oxoethyl) 2-(4-methylbenzoyl)benzoate
CID 2370634
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
ethyl 4-methyl-2-(4-methylbenzoyl)benzoate
CID 102187690
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate
CID 24724507
butylphosphane;diethyl benzene-1,2-dicarboxylate
CID 160516676
diethyl benzene-1,2-dicarboxylate;(4-methylphenyl)phosphane
CID 174586707

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate?
The IUPAC name of ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate (CID 23451891) is ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate.
What is the SMILES notation for ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate?
The canonical SMILES for ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate is CCO.CCOC(=O)c1ccccc1C(=O)c1ccc(S)cc1.
What is the InChIKey of ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate?
The InChIKey is QRPPYPWLMWAUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S.C2H6O/c1-2-19-16(18)14-6-4-3-5-13(14)15(17)11-7-9-12(20)10-8-11;1-2-3/h3-10,20H,2H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate?
ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate has a molecular weight of 332.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate is sourced from PubChem (CID 23451891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).