(E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one

C9H15NO3S — CID 103681390

IUPAC(E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO3S/c1-2-4-9(11)10-5-3-7-14(12,13)8-6-10/h2,4H,3,5-8H2,1H3/b4-2+
InChIKeyPVWDGCMIAVOMDX-DUXPYHPUSA-N
MW217.29 g/mol
LogP0.21
Rot. Bonds1

About (E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one

(E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one (PubChem CID 103681390) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is (E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one
PubChem CID103681390
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name(E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO3S/c1-2-4-9(11)10-5-3-7-14(12,13)8-6-10/h2,4H,3,5-8H2,1H3/b4-2+
InChIKeyPVWDGCMIAVOMDX-DUXPYHPUSA-N
XLogP0.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.21
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)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one (CID 103681390) is (E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one is C/C=C/C(=O)N1CCCS(=O)(=O)CC1.
What is the InChIKey of (E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one?
The InChIKey is PVWDGCMIAVOMDX-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-2-4-9(11)10-5-3-7-14(12,13)8-6-10/h2,4H,3,5-8H2,1H3/b4-2+.
What are the key properties of (E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one?
(E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one has a molecular weight of 217.29 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,1-dioxo-1,4-thiazepan-4-yl)but-2-en-1-one is sourced from PubChem (CID 103681390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).