propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate

C10H12O3S2 — CID 15588980

IUPACpropyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate
SMILESCCCOC(=O)C(C(C)=O)=C1SC=CS1
InChIInChI=1S/C10H12O3S2/c1-3-4-13-9(12)8(7(2)11)10-14-5-6-15-10/h5-6H,3-4H2,1-2H3
InChIKeyISBSGSXDOVAFQO-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.69
Rot. Bonds4

About propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate

propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate (PubChem CID 15588980) has the molecular formula C10H12O3S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate.

Molecular Properties

Compound Namepropyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate
PubChem CID15588980
Molecular FormulaC10H12O3S2
Molecular Weight244.34 g/mol
Exact Mass244.02
IUPAC Namepropyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate
SMILESCCCOC(=O)C(C(C)=O)=C1SC=CS1
InChIInChI=1S/C10H12O3S2/c1-3-4-13-9(12)8(7(2)11)10-14-5-6-15-10/h5-6H,3-4H2,1-2H3
InChIKeyISBSGSXDOVAFQO-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101063941
dipropyl 2-cyclobutylidenepropanedioate
CID 134607535
1-O-ethyl 2-O-propyl oxalate
CID 6420312
azane;propyl 2-methylprop-2-enoate
CID 172812841
propyl 2-bromoprop-2-enoate
CID 71576373
propyl 2-hydroxyiminopropanoate
CID 139796274
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate
CID 14230915
propyl acetate;hydrate
CID 122690555
hydrazine;2-oxo-2-propoxyacetate
CID 22449370
sodium propyl 2,4-dioxopentanoate
CID 91996636
propane;propyl 2-methylprop-2-enoate;yttrium
CID 158346337

Frequently Asked Questions

What is the IUPAC name of propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate?
The IUPAC name of propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate (CID 15588980) is propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate.
What is the SMILES notation for propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate?
The canonical SMILES for propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate is CCCOC(=O)C(C(C)=O)=C1SC=CS1.
What is the InChIKey of propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate?
The InChIKey is ISBSGSXDOVAFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S2/c1-3-4-13-9(12)8(7(2)11)10-14-5-6-15-10/h5-6H,3-4H2,1-2H3.
What are the key properties of propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate?
propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate has a molecular weight of 244.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate is sourced from PubChem (CID 15588980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).