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

C9H12O4S3 — CID 14230916

IUPACmethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
SMILESCOC(=O)C(=C1SC=CS1)S(=O)(=O)C(C)C
InChIInChI=1S/C9H12O4S3/c1-6(2)16(11,12)7(8(10)13-3)9-14-4-5-15-9/h4-6H,1-3H3
InChIKeyMXWYXGDHFOMHOH-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.10
Rot. Bonds3

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

methyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate (PubChem CID 14230916) has the molecular formula C9H12O4S3 and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
PubChem CID14230916
Molecular FormulaC9H12O4S3
Molecular Weight280.39 g/mol
Exact Mass279.99
IUPAC Namemethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
SMILESCOC(=O)C(=C1SC=CS1)S(=O)(=O)C(C)C
InChIInChI=1S/C9H12O4S3/c1-6(2)16(11,12)7(8(10)13-3)9-14-4-5-15-9/h4-6H,1-3H3
InChIKeyMXWYXGDHFOMHOH-UHFFFAOYSA-N
XLogP2.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.10
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-propan-2-ylsulfonylacetate?
The IUPAC name of methyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate (CID 14230916) is methyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate.
What is the SMILES notation for methyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
The canonical SMILES for methyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate is COC(=O)C(=C1SC=CS1)S(=O)(=O)C(C)C.
What is the InChIKey of methyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
The InChIKey is MXWYXGDHFOMHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S3/c1-6(2)16(11,12)7(8(10)13-3)9-14-4-5-15-9/h4-6H,1-3H3.
What are the key properties of methyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
methyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate has a molecular weight of 280.39 g/mol, XLogP of 2.10, 3 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-propan-2-ylsulfonylacetate is sourced from PubChem (CID 14230916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).