butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate

C11H16O4S3 — CID 14230913

IUPACbutyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate
SMILESCCCCOC(=O)C(=C1SC=CS1)S(=O)(=O)CC
InChIInChI=1S/C11H16O4S3/c1-3-5-6-15-10(12)9(18(13,14)4-2)11-16-7-8-17-11/h7-8H,3-6H2,1-2H3
InChIKeyWZPGTGGASLIUHF-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.88
Rot. Bonds6

About butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate

butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate (PubChem CID 14230913) has the molecular formula C11H16O4S3 and a molecular weight of 308.45 g/mol. Its IUPAC name is butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate.

Molecular Properties

Compound Namebutyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate
PubChem CID14230913
Molecular FormulaC11H16O4S3
Molecular Weight308.45 g/mol
Exact Mass308.02
IUPAC Namebutyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate
SMILESCCCCOC(=O)C(=C1SC=CS1)S(=O)(=O)CC
InChIInChI=1S/C11H16O4S3/c1-3-5-6-15-10(12)9(18(13,14)4-2)11-16-7-8-17-11/h7-8H,3-6H2,1-2H3
InChIKeyWZPGTGGASLIUHF-UHFFFAOYSA-N
XLogP2.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate?
The IUPAC name of butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate (CID 14230913) is butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate.
What is the SMILES notation for butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate?
The canonical SMILES for butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate is CCCCOC(=O)C(=C1SC=CS1)S(=O)(=O)CC.
What is the InChIKey of butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate?
The InChIKey is WZPGTGGASLIUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S3/c1-3-5-6-15-10(12)9(18(13,14)4-2)11-16-7-8-17-11/h7-8H,3-6H2,1-2H3.
What are the key properties of butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate?
butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate has a molecular weight of 308.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1,3-dithiol-2-ylidene)-2-ethylsulfonylacetate is sourced from PubChem (CID 14230913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).