dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate

C20H31NO7S2 — CID 3046406

IUPACdibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)=C1SCC(OC(=O)CN2CCOCC2)S1
InChIInChI=1S/C20H31NO7S2/c1-3-5-9-26-18(23)17(19(24)27-10-6-4-2)20-29-14-16(30-20)28-15(22)13-21-7-11-25-12-8-21/h16H,3-14H2,1-2H3
InChIKeyKXNZQJCJWDFEKT-UHFFFAOYSA-N
MW461.60 g/mol
LogP2.57
Rot. Bonds11

About dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate

dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate (PubChem CID 3046406) has the molecular formula C20H31NO7S2 and a molecular weight of 461.60 g/mol. Its IUPAC name is dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate.

Molecular Properties

Compound Namedibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate
PubChem CID3046406
Molecular FormulaC20H31NO7S2
Molecular Weight461.60 g/mol
Exact Mass461.15
IUPAC Namedibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)=C1SCC(OC(=O)CN2CCOCC2)S1
InChIInChI=1S/C20H31NO7S2/c1-3-5-9-26-18(23)17(19(24)27-10-6-4-2)20-29-14-16(30-20)28-15(22)13-21-7-11-25-12-8-21/h16H,3-14H2,1-2H3
InChIKeyKXNZQJCJWDFEKT-UHFFFAOYSA-N
XLogP2.57
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(8,8-diethyl-7,9-dioxo-6,10-dioxa-1,4-dithiaspiro[4.5]decan-3-yl) 2-morpholin-4-ylacetate
CID 54481795
octyl 2-morpholin-4-yl-2-oxoacetate
CID 6422272
undecyl 2-morpholin-4-yl-2-oxoacetate
CID 6422264
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
methyl 2-morpholin-4-ylacetate
CID 1268178
butyl 2-(4-hydroxy-4-methylpiperidin-1-yl)acetate
CID 80702994
butyl 2-(4-cyclopentylpiperazin-1-yl)acetate
CID 55024857
(4,4-dimethyl-2-oxooxolan-3-yl) 2-morpholin-4-ylacetate
CID 170264942
1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496513
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-morpholin-4-ylacetate
CID 7420672
butyl 2-(4,4-dimethylpiperidin-1-yl)acetate
CID 62922575
butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 23113355

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate?
The IUPAC name of dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate (CID 3046406) is dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate.
What is the SMILES notation for dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate?
The canonical SMILES for dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate is CCCCOC(=O)C(C(=O)OCCCC)=C1SCC(OC(=O)CN2CCOCC2)S1.
What is the InChIKey of dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate?
The InChIKey is KXNZQJCJWDFEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO7S2/c1-3-5-9-26-18(23)17(19(24)27-10-6-4-2)20-29-14-16(30-20)28-15(22)13-21-7-11-25-12-8-21/h16H,3-14H2,1-2H3.
What are the key properties of dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate?
dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate has a molecular weight of 461.60 g/mol, XLogP of 2.57, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate is sourced from PubChem (CID 3046406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).