(E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide

C17H23NO3S — CID 18573611

IUPAC(E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO3S/c1-2-3-12-18(16-11-13-22(20,21)14-16)17(19)10-9-15-7-5-4-6-8-15/h4-10,16H,2-3,11-14H2,1H3/b10-9+
InChIKeyVFDBXTORNFPPPR-MDZDMXLPSA-N
MW321.44 g/mol
LogP2.52
Rot. Bonds6

About (E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide

(E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide (PubChem CID 18573611) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide
PubChem CID18573611
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO3S/c1-2-3-12-18(16-11-13-22(20,21)14-16)17(19)10-9-15-7-5-4-6-8-15/h4-10,16H,2-3,11-14H2,1H3/b10-9+
InChIKeyVFDBXTORNFPPPR-MDZDMXLPSA-N
XLogP2.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide (CID 18573611) is (E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide is CCCCN(C(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide?
The InChIKey is VFDBXTORNFPPPR-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-2-3-12-18(16-11-13-22(20,21)14-16)17(19)10-9-15-7-5-4-6-8-15/h4-10,16H,2-3,11-14H2,1H3/b10-9+.
What are the key properties of (E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide?
(E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide has a molecular weight of 321.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 18573611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).