[(Z)-1-nitrohex-1-enyl]sulfanylbenzene

C12H15NO2S — CID 14006135

IUPAC[(Z)-1-nitrohex-1-enyl]sulfanylbenzene
SMILESCCCC/C=C(\Sc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H15NO2S/c1-2-3-5-10-12(13(14)15)16-11-8-6-4-7-9-11/h4,6-10H,2-3,5H2,1H3/b12-10-
InChIKeyYVCRFYSRHJJTFC-BENRWUELSA-N
MW237.32 g/mol
LogP4.09
Rot. Bonds6

About [(Z)-1-nitrohex-1-enyl]sulfanylbenzene

[(Z)-1-nitrohex-1-enyl]sulfanylbenzene (PubChem CID 14006135) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is [(Z)-1-nitrohex-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(Z)-1-nitrohex-1-enyl]sulfanylbenzene
PubChem CID14006135
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name[(Z)-1-nitrohex-1-enyl]sulfanylbenzene
SMILESCCCC/C=C(\Sc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H15NO2S/c1-2-3-5-10-12(13(14)15)16-11-8-6-4-7-9-11/h4,6-10H,2-3,5H2,1H3/b12-10-
InChIKeyYVCRFYSRHJJTFC-BENRWUELSA-N
XLogP4.09
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[(Z)-hept-2-en-2-yl]sulfanylbenzene
CID 101384616
[(E)-non-4-en-4-yl]sulfanylbenzene
CID 177448686
1-chlorooct-1-enylsulfanylbenzene
CID 73098028
[(Z)-1-phenylhept-1-enyl]sulfanylbenzene
CID 10924031
[(E)-tridec-6-en-6-yl]sulfanylbenzene
CID 102371655
[(Z)-nonadec-9-en-9-yl]sulfanylbenzene
CID 100973714
[(Z)-1-phenylsulfanylundec-1-enyl]benzene
CID 134932780
oxido-oxo-(1-phenylhex-1-enyl)phosphanium
CID 154192671
tributyl-[(Z)-1-phenylsulfanylbut-1-enyl]stannane
CID 177466862
6-nitroundec-5-ene
CID 543366
S-phenyl 2-nitro-2-phenylethanethioate
CID 175319987
(E)-3-phenylsulfanyldec-2-enal
CID 15529409

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-nitrohex-1-enyl]sulfanylbenzene?
The IUPAC name of [(Z)-1-nitrohex-1-enyl]sulfanylbenzene (CID 14006135) is [(Z)-1-nitrohex-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(Z)-1-nitrohex-1-enyl]sulfanylbenzene?
The canonical SMILES for [(Z)-1-nitrohex-1-enyl]sulfanylbenzene is CCCC/C=C(\Sc1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(Z)-1-nitrohex-1-enyl]sulfanylbenzene?
The InChIKey is YVCRFYSRHJJTFC-BENRWUELSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-3-5-10-12(13(14)15)16-11-8-6-4-7-9-11/h4,6-10H,2-3,5H2,1H3/b12-10-.
What are the key properties of [(Z)-1-nitrohex-1-enyl]sulfanylbenzene?
[(Z)-1-nitrohex-1-enyl]sulfanylbenzene has a molecular weight of 237.32 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-nitrohex-1-enyl]sulfanylbenzene is sourced from PubChem (CID 14006135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).