3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane

C10H13NO3S — CID 170792341

IUPAC3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane
SMILESC=C(/C=C\C(=C)[N+](=O)[O-])OC1CCSC1
InChIInChI=1S/C10H13NO3S/c1-8(11(12)13)3-4-9(2)14-10-5-6-15-7-10/h3-4,10H,1-2,5-7H2/b4-3-
InChIKeyPQTGIYPOCWTOJR-ARJAWSKDSA-N
MW227.28 g/mol
LogP2.37
Rot. Bonds5

About 3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane

3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane (PubChem CID 170792341) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane.

Molecular Properties

Compound Name3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane
PubChem CID170792341
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane
SMILESC=C(/C=C\C(=C)[N+](=O)[O-])OC1CCSC1
InChIInChI=1S/C10H13NO3S/c1-8(11(12)13)3-4-9(2)14-10-5-6-15-7-10/h3-4,10H,1-2,5-7H2/b4-3-
InChIKeyPQTGIYPOCWTOJR-ARJAWSKDSA-N
XLogP2.37
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane with MolForge

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

Launch Full Analysis

Related Compounds

thiolan-3-yl 2-hydroxyacetate
CID 131081723
ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate
CID 143675333
thiolan-3-yl 2-methylcyclopropane-1-carboxylate
CID 130708259
3-ethoxythiolane
CID 58836454
[(3S)-thiolan-3-yl] 3-methoxy-5-methylthiophene-2-carboxylate
CID 95906441
formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate
CID 142032361
1-(thiolan-3-yl)hex-5-en-1-one
CID 105104192
thian-3-yl oxetane-3-carboxylate
CID 130637476
methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate
CID 171511200
N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295477
[(3R)-thiolan-3-yl] 5-thiophen-3-yl-1H-pyrazole-4-carboxylate
CID 99856867
[(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 98754010

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane?
The IUPAC name of 3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane (CID 170792341) is 3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane.
What is the SMILES notation for 3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane?
The canonical SMILES for 3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane is C=C(/C=C\C(=C)[N+](=O)[O-])OC1CCSC1.
What is the InChIKey of 3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane?
The InChIKey is PQTGIYPOCWTOJR-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8(11(12)13)3-4-9(2)14-10-5-6-15-7-10/h3-4,10H,1-2,5-7H2/b4-3-.
What are the key properties of 3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane?
3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane has a molecular weight of 227.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-5-nitrohexa-1,3,5-trien-2-yl]oxythiolane is sourced from PubChem (CID 170792341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).