(E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione

C18H21NO6S — CID 158521761

IUPAC(E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)CCCC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C18H21NO6S/c20-17(9-6-14-4-7-16(8-5-14)19(22)23)2-1-3-18(21)12-15-10-11-26(24,25)13-15/h4-9,15H,1-3,10-13H2/b9-6+
InChIKeyHMHMEIQJVVCKJH-RMKNXTFCSA-N
MW379.43 g/mol
LogP2.74
Rot. Bonds9

About (E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione

(E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione (PubChem CID 158521761) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is (E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione.

Molecular Properties

Compound Name(E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione
PubChem CID158521761
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name(E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)CCCC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C18H21NO6S/c20-17(9-6-14-4-7-16(8-5-14)19(22)23)2-1-3-18(21)12-15-10-11-26(24,25)13-15/h4-9,15H,1-3,10-13H2/b9-6+
InChIKeyHMHMEIQJVVCKJH-RMKNXTFCSA-N
XLogP2.74
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ubiquitin Isopeptidase Inhibitor I, G5
CID 5918438
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 6477008
(E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 57402078
(E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 57396860
(3Z,5Z)-3-[(4-methylphenyl)methylidene]-5-[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732465
2-(Benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one
CID 16736490
1-[6-Methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone
CID 155539547
2-Methyl-1-[4-(4-nitrophenyl)-2,2-dioxo-6-propan-2-yl-3,4-dihydrooxathiin-5-yl]propan-1-one
CID 155553895
2-Methylsulfinyl-1-(4-nitrophenyl)ethanone
CID 20467086
1-(4-Nitrophenyl)-2-(thiolan-1-ium-1-yl)ethanone;trifluoromethanesulfonate
CID 87751101
2-(Difluoromethylsulfonyl)-1-(4-nitrophenyl)ethanone
CID 140295144
(2-Fluoro-1,1-dioxothiolan-2-yl)-(2-fluoro-3-nitrophenyl)methanone
CID 168867114

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione?
The IUPAC name of (E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione (CID 158521761) is (E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione.
What is the SMILES notation for (E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione?
The canonical SMILES for (E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)CCCC(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of (E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione?
The InChIKey is HMHMEIQJVVCKJH-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H21NO6S/c20-17(9-6-14-4-7-16(8-5-14)19(22)23)2-1-3-18(21)12-15-10-11-26(24,25)13-15/h4-9,15H,1-3,10-13H2/b9-6+.
What are the key properties of (E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione?
(E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione has a molecular weight of 379.43 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,1-dioxothiolan-3-yl)-8-(4-nitrophenyl)oct-7-ene-2,6-dione is sourced from PubChem (CID 158521761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).