(4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one

C13H13NO3S2 — CID 71453285

IUPAC(4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one
SMILESCSC(=CC(=O)/C=C/c1cccc([N+](=O)[O-])c1)SC
InChIInChI=1S/C13H13NO3S2/c1-18-13(19-2)9-12(15)7-6-10-4-3-5-11(8-10)14(16)17/h3-9H,1-2H3/b7-6+
InChIKeyMXGYOHJDOYQBJY-VOTSOKGWSA-N
MW295.39 g/mol
LogP3.74
Rot. Bonds6

About (4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one

(4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one (PubChem CID 71453285) has the molecular formula C13H13NO3S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is (4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one
PubChem CID71453285
Molecular FormulaC13H13NO3S2
Molecular Weight295.39 g/mol
Exact Mass295.03
IUPAC Name(4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one
SMILESCSC(=CC(=O)/C=C/c1cccc([N+](=O)[O-])c1)SC
InChIInChI=1S/C13H13NO3S2/c1-18-13(19-2)9-12(15)7-6-10-4-3-5-11(8-10)14(16)17/h3-9H,1-2H3/b7-6+
InChIKeyMXGYOHJDOYQBJY-VOTSOKGWSA-N
XLogP3.74
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one?
The IUPAC name of (4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one (CID 71453285) is (4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one?
The canonical SMILES for (4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one is CSC(=CC(=O)/C=C/c1cccc([N+](=O)[O-])c1)SC.
What is the InChIKey of (4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one?
The InChIKey is MXGYOHJDOYQBJY-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-18-13(19-2)9-12(15)7-6-10-4-3-5-11(8-10)14(16)17/h3-9H,1-2H3/b7-6+.
What are the key properties of (4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one?
(4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one has a molecular weight of 295.39 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1,1-bis(methylsulfanyl)-5-(3-nitrophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 71453285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).