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

C11H16O4S3 — CID 14230918

IUPACpropyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
SMILESCCCOC(=O)C(=C1SC=CS1)S(=O)(=O)C(C)C
InChIInChI=1S/C11H16O4S3/c1-4-5-15-10(12)9(11-16-6-7-17-11)18(13,14)8(2)3/h6-8H,4-5H2,1-3H3
InChIKeyCUSVKOWPHJDDSM-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.88
Rot. Bonds5

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

propyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate (PubChem CID 14230918) has the molecular formula C11H16O4S3 and a molecular weight of 308.45 g/mol. Its IUPAC name is propyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate.

Molecular Properties

Compound Namepropyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
PubChem CID14230918
Molecular FormulaC11H16O4S3
Molecular Weight308.45 g/mol
Exact Mass308.02
IUPAC Namepropyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
SMILESCCCOC(=O)C(=C1SC=CS1)S(=O)(=O)C(C)C
InChIInChI=1S/C11H16O4S3/c1-4-5-15-10(12)9(11-16-6-7-17-11)18(13,14)8(2)3/h6-8H,4-5H2,1-3H3
InChIKeyCUSVKOWPHJDDSM-UHFFFAOYSA-N
XLogP2.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.88
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-propan-2-ylsulfonylacetate?
The IUPAC name of propyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate (CID 14230918) is propyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate.
What is the SMILES notation for propyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
The canonical SMILES for propyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate is CCCOC(=O)C(=C1SC=CS1)S(=O)(=O)C(C)C.
What is the InChIKey of propyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
The InChIKey is CUSVKOWPHJDDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S3/c1-4-5-15-10(12)9(11-16-6-7-17-11)18(13,14)8(2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of propyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate?
propyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate has a molecular weight of 308.45 g/mol, XLogP of 2.88, 5 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-propan-2-ylsulfonylacetate is sourced from PubChem (CID 14230918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).