1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione

C18H21NO3S2 — CID 54205183

IUPAC1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione
SMILESCSc1ccc(C(=O)C(=CN(C)C)C(=O)C2CC2)c2c1SCCO2
InChIInChI=1S/C18H21NO3S2/c1-19(2)10-13(15(20)11-4-5-11)16(21)12-6-7-14(23-3)18-17(12)22-8-9-24-18/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyPRZYNAOJJAOIIU-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.50
Rot. Bonds6

About 1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione

1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione (PubChem CID 54205183) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione
PubChem CID54205183
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione
SMILESCSc1ccc(C(=O)C(=CN(C)C)C(=O)C2CC2)c2c1SCCO2
InChIInChI=1S/C18H21NO3S2/c1-19(2)10-13(15(20)11-4-5-11)16(21)12-6-7-14(23-3)18-17(12)22-8-9-24-18/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyPRZYNAOJJAOIIU-UHFFFAOYSA-N
XLogP3.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione (CID 54205183) is 1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione is CSc1ccc(C(=O)C(=CN(C)C)C(=O)C2CC2)c2c1SCCO2.
What is the InChIKey of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione?
The InChIKey is PRZYNAOJJAOIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-19(2)10-13(15(20)11-4-5-11)16(21)12-6-7-14(23-3)18-17(12)22-8-9-24-18/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione?
1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione has a molecular weight of 363.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzoxathiin-8-yl)propane-1,3-dione is sourced from PubChem (CID 54205183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).