ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene

C18H21NO2S — CID 144848332

IUPACethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene
SMILESC=C(C(C=C/C=C\C)c1csc2ccccc12)[N+](=O)[O-].CC
InChIInChI=1S/C16H15NO2S.C2H6/c1-3-4-5-8-13(12(2)17(18)19)15-11-20-16-10-7-6-9-14(15)16;1-2/h3-11,13H,2H2,1H3;1-2H3/b4-3-,8-5?;
InChIKeyZNSRWAKWLCXXQK-ZSYOZGKFSA-N
MW315.44 g/mol
LogP5.93
Rot. Bonds5

About ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene

ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene (PubChem CID 144848332) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene.

Molecular Properties

Compound Nameethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene
PubChem CID144848332
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Nameethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene
SMILESC=C(C(C=C/C=C\C)c1csc2ccccc12)[N+](=O)[O-].CC
InChIInChI=1S/C16H15NO2S.C2H6/c1-3-4-5-8-13(12(2)17(18)19)15-11-20-16-10-7-6-9-14(15)16;1-2/h3-11,13H,2H2,1H3;1-2H3/b4-3-,8-5?;
InChIKeyZNSRWAKWLCXXQK-ZSYOZGKFSA-N
XLogP5.93
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Nitro-2-phenyl-6-(2-thienyl)-2h-thiopyran
CID 15518929
2-(4-Methylphenyl)-3-nitro-6-(2-thienyl)-2h-thiopyran
CID 15518930
3-[(Z)-2-nitroethenyl]-1-benzothiophene
CID 5381027
3-Methyl-5-nitro-1-benzothiophene
CID 268625
3-(2-Nitroethenyl)-1-benzothiophene
CID 5797015
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
CID 102193438
2-[(1R)-2-nitro-1-phenylethyl]thiophene
CID 134969430
2-(2-Fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene
CID 76996197
2-(4-Fluorophenyl)-5-(4-methyl-2-nitropent-1-enyl)thiophene
CID 76996198
3-[(Z)-2-nitroethenyl]benzothiophene
CID 268648
3-Butyl-5-nitro-benzothiophene
CID 13051674

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene?
The IUPAC name of ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene (CID 144848332) is ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene.
What is the SMILES notation for ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene?
The canonical SMILES for ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene is C=C(C(C=C/C=C\C)c1csc2ccccc12)[N+](=O)[O-].CC.
What is the InChIKey of ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene?
The InChIKey is ZNSRWAKWLCXXQK-ZSYOZGKFSA-N. The full InChI is InChI=1S/C16H15NO2S.C2H6/c1-3-4-5-8-13(12(2)17(18)19)15-11-20-16-10-7-6-9-14(15)16;1-2/h3-11,13H,2H2,1H3;1-2H3/b4-3-,8-5?;.
What are the key properties of ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene?
ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene has a molecular weight of 315.44 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(6Z)-2-nitroocta-1,4,6-trien-3-yl]-1-benzothiophene is sourced from PubChem (CID 144848332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).