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

C10H14O4S3 — CID 14230917

IUPACethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
SMILESCCOC(=O)C(=C1SC=CS1)S(=O)(=O)C(C)C
InChIInChI=1S/C10H14O4S3/c1-4-14-9(11)8(10-15-5-6-16-10)17(12,13)7(2)3/h5-7H,4H2,1-3H3
InChIKeyYZUOVFXPCXSCIG-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.49
Rot. Bonds4

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

ethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate (PubChem CID 14230917) has the molecular formula C10H14O4S3 and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
PubChem CID14230917
Molecular FormulaC10H14O4S3
Molecular Weight294.42 g/mol
Exact Mass294.01
IUPAC Nameethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
SMILESCCOC(=O)C(=C1SC=CS1)S(=O)(=O)C(C)C
InChIInChI=1S/C10H14O4S3/c1-4-14-9(11)8(10-15-5-6-16-10)17(12,13)7(2)3/h5-7H,4H2,1-3H3
InChIKeyYZUOVFXPCXSCIG-UHFFFAOYSA-N
XLogP2.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
The IUPAC name of ethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate (CID 14230917) is ethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate.
What is the SMILES notation for ethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
The canonical SMILES for ethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate is CCOC(=O)C(=C1SC=CS1)S(=O)(=O)C(C)C.
What is the InChIKey of ethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
The InChIKey is YZUOVFXPCXSCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S3/c1-4-14-9(11)8(10-15-5-6-16-10)17(12,13)7(2)3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
ethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate has a molecular weight of 294.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate is sourced from PubChem (CID 14230917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).