diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate

C19H24O5S2 — CID 139674445

IUPACdiethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C19H24O5S2/c1-3-23-16(20)12-15(18(22)24-4-2)17(21)13-6-8-14(9-7-13)19-25-10-5-11-26-19/h6-9,15,19H,3-5,10-12H2,1-2H3
InChIKeyGXYSQKIXUJEJFL-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.87
Rot. Bonds8

About diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate

diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate (PubChem CID 139674445) has the molecular formula C19H24O5S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate
PubChem CID139674445
Molecular FormulaC19H24O5S2
Molecular Weight396.53 g/mol
Exact Mass396.11
IUPAC Namediethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C19H24O5S2/c1-3-23-16(20)12-15(18(22)24-4-2)17(21)13-6-8-14(9-7-13)19-25-10-5-11-26-19/h6-9,15,19H,3-5,10-12H2,1-2H3
InChIKeyGXYSQKIXUJEJFL-UHFFFAOYSA-N
XLogP3.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
CID 8595549
ethyl 2-(4-methylbenzoyl)-4-oxopentanoate
CID 178031429
ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate
CID 102093399
3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid
CID 119347784
diethyl 2-(pyridine-3-carbonyl)butanedioate
CID 45039205
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate
CID 40538521
N-(2-aminoethyl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119382886
N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
CID 78773214
4-(1,3-dithiolan-2-yl)-N-methoxybenzamide
CID 27745104
N-(1-aminopropan-2-yl)-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
CID 119582994
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595187

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate?
The IUPAC name of diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate (CID 139674445) is diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate.
What is the SMILES notation for diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate?
The canonical SMILES for diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate is CCOC(=O)CC(C(=O)OCC)C(=O)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate?
The InChIKey is GXYSQKIXUJEJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S2/c1-3-23-16(20)12-15(18(22)24-4-2)17(21)13-6-8-14(9-7-13)19-25-10-5-11-26-19/h6-9,15,19H,3-5,10-12H2,1-2H3.
What are the key properties of diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate?
diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate has a molecular weight of 396.53 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate is sourced from PubChem (CID 139674445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).