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

C7H8O4S3 — CID 14230906

IUPACmethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
SMILESCOC(=O)C(=C1SC=CS1)S(C)(=O)=O
InChIInChI=1S/C7H8O4S3/c1-11-6(8)5(14(2,9)10)7-12-3-4-13-7/h3-4H,1-2H3
InChIKeyAURPPEIRTAVNAZ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.32
Rot. Bonds2

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

methyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate (PubChem CID 14230906) has the molecular formula C7H8O4S3 and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
PubChem CID14230906
Molecular FormulaC7H8O4S3
Molecular Weight252.34 g/mol
Exact Mass251.96
IUPAC Namemethyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
SMILESCOC(=O)C(=C1SC=CS1)S(C)(=O)=O
InChIInChI=1S/C7H8O4S3/c1-11-6(8)5(14(2,9)10)7-12-3-4-13-7/h3-4H,1-2H3
InChIKeyAURPPEIRTAVNAZ-UHFFFAOYSA-N
XLogP1.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The IUPAC name of methyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate (CID 14230906) is methyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate.
What is the SMILES notation for methyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The canonical SMILES for methyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate is COC(=O)C(=C1SC=CS1)S(C)(=O)=O.
What is the InChIKey of methyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The InChIKey is AURPPEIRTAVNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S3/c1-11-6(8)5(14(2,9)10)7-12-3-4-13-7/h3-4H,1-2H3.
What are the key properties of methyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
methyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate has a molecular weight of 252.34 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate is sourced from PubChem (CID 14230906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).