ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate

C10H14O4S3 — CID 14230915

IUPACethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate
SMILESCCCS(=O)(=O)C(C(=O)OCC)=C1SC=CS1
InChIInChI=1S/C10H14O4S3/c1-3-7-17(12,13)8(9(11)14-4-2)10-15-5-6-16-10/h5-6H,3-4,7H2,1-2H3
InChIKeyRDSOVNRBGCPDOJ-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.49
Rot. Bonds5

About ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate

ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate (PubChem CID 14230915) 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-propylsulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate
PubChem CID14230915
Molecular FormulaC10H14O4S3
Molecular Weight294.42 g/mol
Exact Mass294.01
IUPAC Nameethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate
SMILESCCCS(=O)(=O)C(C(=O)OCC)=C1SC=CS1
InChIInChI=1S/C10H14O4S3/c1-3-7-17(12,13)8(9(11)14-4-2)10-15-5-6-16-10/h5-6H,3-4,7H2,1-2H3
InChIKeyRDSOVNRBGCPDOJ-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
CID 14230916
propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate
CID 15588980
ethyl 2-[(4-aminocyclohexyl)amino]-2-oxoacetate
CID 165449507
CID 159370772
CID 159370772
ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 134963729
diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678
ethyl 2-propylsulfonylacetate
CID 21245347
1-[1,2,2-tris(propylsulfonyl)ethenylsulfonyl]propane
CID 3457689
1-O-ethyl 2-O-propyl oxalate
CID 6420312
ethyl 2-methyl-3-sulfamoylprop-2-enoate
CID 175004605
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate?
The IUPAC name of ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate (CID 14230915) is ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate.
What is the SMILES notation for ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate?
The canonical SMILES for ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate is CCCS(=O)(=O)C(C(=O)OCC)=C1SC=CS1.
What is the InChIKey of ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate?
The InChIKey is RDSOVNRBGCPDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S3/c1-3-7-17(12,13)8(9(11)14-4-2)10-15-5-6-16-10/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate?
ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate 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 ethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate is sourced from PubChem (CID 14230915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).