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

C9H12O4S3 — CID 14230911

IUPACpropyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
SMILESCCCOC(=O)C(=C1SC=CS1)S(C)(=O)=O
InChIInChI=1S/C9H12O4S3/c1-3-4-13-8(10)7(16(2,11)12)9-14-5-6-15-9/h5-6H,3-4H2,1-2H3
InChIKeyYCKYXBQBKNMWPA-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.10
Rot. Bonds4

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

propyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate (PubChem CID 14230911) has the molecular formula C9H12O4S3 and a molecular weight of 280.39 g/mol. Its IUPAC name is propyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate.

Molecular Properties

Compound Namepropyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
PubChem CID14230911
Molecular FormulaC9H12O4S3
Molecular Weight280.39 g/mol
Exact Mass279.99
IUPAC Namepropyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
SMILESCCCOC(=O)C(=C1SC=CS1)S(C)(=O)=O
InChIInChI=1S/C9H12O4S3/c1-3-4-13-8(10)7(16(2,11)12)9-14-5-6-15-9/h5-6H,3-4H2,1-2H3
InChIKeyYCKYXBQBKNMWPA-UHFFFAOYSA-N
XLogP2.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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 propyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The IUPAC name of propyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate (CID 14230911) is propyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate.
What is the SMILES notation for propyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The canonical SMILES for propyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate is CCCOC(=O)C(=C1SC=CS1)S(C)(=O)=O.
What is the InChIKey of propyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The InChIKey is YCKYXBQBKNMWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S3/c1-3-4-13-8(10)7(16(2,11)12)9-14-5-6-15-9/h5-6H,3-4H2,1-2H3.
What are the key properties of propyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
propyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate has a molecular weight of 280.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate is sourced from PubChem (CID 14230911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).