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

C10H14O4S3 — CID 14230912

IUPACbutyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
SMILESCCCCOC(=O)C(=C1SC=CS1)S(C)(=O)=O
InChIInChI=1S/C10H14O4S3/c1-3-4-5-14-9(11)8(17(2,12)13)10-15-6-7-16-10/h6-7H,3-5H2,1-2H3
InChIKeyUYMRSQYFQZBSPZ-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.49
Rot. Bonds5

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

butyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate (PubChem CID 14230912) has the molecular formula C10H14O4S3 and a molecular weight of 294.42 g/mol. Its IUPAC name is butyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate.

Molecular Properties

Compound Namebutyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
PubChem CID14230912
Molecular FormulaC10H14O4S3
Molecular Weight294.42 g/mol
Exact Mass294.01
IUPAC Namebutyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
SMILESCCCCOC(=O)C(=C1SC=CS1)S(C)(=O)=O
InChIInChI=1S/C10H14O4S3/c1-3-4-5-14-9(11)8(17(2,12)13)10-15-6-7-16-10/h6-7H,3-5H2,1-2H3
InChIKeyUYMRSQYFQZBSPZ-UHFFFAOYSA-N
XLogP2.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.49
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-methylsulfonylacetate?
The IUPAC name of butyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate (CID 14230912) is butyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate.
What is the SMILES notation for butyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The canonical SMILES for butyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate is CCCCOC(=O)C(=C1SC=CS1)S(C)(=O)=O.
What is the InChIKey of butyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The InChIKey is UYMRSQYFQZBSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S3/c1-3-4-5-14-9(11)8(17(2,12)13)10-15-6-7-16-10/h6-7H,3-5H2,1-2H3.
What are the key properties of butyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
butyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate has a molecular weight of 294.42 g/mol, XLogP of 2.49, 5 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-methylsulfonylacetate is sourced from PubChem (CID 14230912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).