dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate

C13H20O4S2 — CID 19901129

IUPACdibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate
SMILESCCC(C)OC(=O)C(C(=O)OC(C)CC)=C1SCS1
InChIInChI=1S/C13H20O4S2/c1-5-8(3)16-11(14)10(13-18-7-19-13)12(15)17-9(4)6-2/h8-9H,5-7H2,1-4H3
InChIKeyDYCIVSRBNHVGHB-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.32
Rot. Bonds6

About dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate

dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate (PubChem CID 19901129) has the molecular formula C13H20O4S2 and a molecular weight of 304.43 g/mol. Its IUPAC name is dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate.

Molecular Properties

Compound Namedibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate
PubChem CID19901129
Molecular FormulaC13H20O4S2
Molecular Weight304.43 g/mol
Exact Mass304.08
IUPAC Namedibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate
SMILESCCC(C)OC(=O)C(C(=O)OC(C)CC)=C1SCS1
InChIInChI=1S/C13H20O4S2/c1-5-8(3)16-11(14)10(13-18-7-19-13)12(15)17-9(4)6-2/h8-9H,5-7H2,1-4H3
InChIKeyDYCIVSRBNHVGHB-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate?
The IUPAC name of dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate (CID 19901129) is dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate.
What is the SMILES notation for dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate?
The canonical SMILES for dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate is CCC(C)OC(=O)C(C(=O)OC(C)CC)=C1SCS1.
What is the InChIKey of dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate?
The InChIKey is DYCIVSRBNHVGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S2/c1-5-8(3)16-11(14)10(13-18-7-19-13)12(15)17-9(4)6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate?
dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate has a molecular weight of 304.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate is sourced from PubChem (CID 19901129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).