(2-ethoxycarbonylphenyl)-diethylsulfanium

C13H19O2S+ — CID 164747505

IUPAC(2-ethoxycarbonylphenyl)-diethylsulfanium
SMILESCCOC(=O)c1ccccc1[S+](CC)CC
InChIInChI=1S/C13H19O2S/c1-4-15-13(14)11-9-7-8-10-12(11)16(5-2)6-3/h7-10H,4-6H2,1-3H3/q+1
InChIKeyZQHNVCLJCKAMNT-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.88
Rot. Bonds5

About (2-ethoxycarbonylphenyl)-diethylsulfanium

(2-ethoxycarbonylphenyl)-diethylsulfanium (PubChem CID 164747505) has the molecular formula C13H19O2S+ and a molecular weight of 239.36 g/mol. Its IUPAC name is (2-ethoxycarbonylphenyl)-diethylsulfanium.

Molecular Properties

Compound Name(2-ethoxycarbonylphenyl)-diethylsulfanium
PubChem CID164747505
Molecular FormulaC13H19O2S+
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Name(2-ethoxycarbonylphenyl)-diethylsulfanium
SMILESCCOC(=O)c1ccccc1[S+](CC)CC
InChIInChI=1S/C13H19O2S/c1-4-15-13(14)11-9-7-8-10-12(11)16(5-2)6-3/h7-10H,4-6H2,1-3H3/q+1
InChIKeyZQHNVCLJCKAMNT-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxycarbonylphenyl)-diphenylsulfanium
CID 164746764
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
(2-ethoxycarbonylphenyl)-octadecyl-propylsulfanium;trifluoromethanesulfonate
CID 20572306
acetic acid;ethyl 2-ethylbenzoate
CID 162337312

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonylphenyl)-diethylsulfanium?
The IUPAC name of (2-ethoxycarbonylphenyl)-diethylsulfanium (CID 164747505) is (2-ethoxycarbonylphenyl)-diethylsulfanium.
What is the SMILES notation for (2-ethoxycarbonylphenyl)-diethylsulfanium?
The canonical SMILES for (2-ethoxycarbonylphenyl)-diethylsulfanium is CCOC(=O)c1ccccc1[S+](CC)CC.
What is the InChIKey of (2-ethoxycarbonylphenyl)-diethylsulfanium?
The InChIKey is ZQHNVCLJCKAMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O2S/c1-4-15-13(14)11-9-7-8-10-12(11)16(5-2)6-3/h7-10H,4-6H2,1-3H3/q+1.
What are the key properties of (2-ethoxycarbonylphenyl)-diethylsulfanium?
(2-ethoxycarbonylphenyl)-diethylsulfanium has a molecular weight of 239.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonylphenyl)-diethylsulfanium is sourced from PubChem (CID 164747505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).