butyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate

C12H18O4S3 — CID 14230919

IUPACbutyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
SMILESCCCCOC(=O)C(=C1SC=CS1)S(=O)(=O)C(C)C
InChIInChI=1S/C12H18O4S3/c1-4-5-6-16-11(13)10(12-17-7-8-18-12)19(14,15)9(2)3/h7-9H,4-6H2,1-3H3
InChIKeyZHLLCLWAWWGZIH-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.27
Rot. Bonds6

About butyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate

butyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate (PubChem CID 14230919) has the molecular formula C12H18O4S3 and a molecular weight of 322.47 g/mol. Its IUPAC name is butyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate.

Molecular Properties

Compound Namebutyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
PubChem CID14230919
Molecular FormulaC12H18O4S3
Molecular Weight322.47 g/mol
Exact Mass322.04
IUPAC Namebutyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
SMILESCCCCOC(=O)C(=C1SC=CS1)S(=O)(=O)C(C)C
InChIInChI=1S/C12H18O4S3/c1-4-5-6-16-11(13)10(12-17-7-8-18-12)19(14,15)9(2)3/h7-9H,4-6H2,1-3H3
InChIKeyZHLLCLWAWWGZIH-UHFFFAOYSA-N
XLogP3.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.27
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-propan-2-ylsulfonylacetate?
The IUPAC name of butyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate (CID 14230919) is butyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate.
What is the SMILES notation for butyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
The canonical SMILES for butyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate is CCCCOC(=O)C(=C1SC=CS1)S(=O)(=O)C(C)C.
What is the InChIKey of butyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
The InChIKey is ZHLLCLWAWWGZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S3/c1-4-5-6-16-11(13)10(12-17-7-8-18-12)19(14,15)9(2)3/h7-9H,4-6H2,1-3H3.
What are the key properties of butyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
butyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate has a molecular weight of 322.47 g/mol, XLogP of 3.27, 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-propan-2-ylsulfonylacetate is sourced from PubChem (CID 14230919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).