1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene

C10H9NO2S — CID 134934169

IUPAC1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene
SMILESC=C/C=C\Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO2S/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h2-8H,1H2/b8-3-
InChIKeyWHCMSNCIYXHSKI-BAQGIRSFSA-N
MW207.25 g/mol
LogP3.39
Rot. Bonds4

About 1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene

1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene (PubChem CID 134934169) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene
PubChem CID134934169
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene
SMILESC=C/C=C\Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO2S/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h2-8H,1H2/b8-3-
InChIKeyWHCMSNCIYXHSKI-BAQGIRSFSA-N
XLogP3.39
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene?
The IUPAC name of 1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene (CID 134934169) is 1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene?
The canonical SMILES for 1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene is C=C/C=C\Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene?
The InChIKey is WHCMSNCIYXHSKI-BAQGIRSFSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h2-8H,1H2/b8-3-.
What are the key properties of 1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene?
1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene has a molecular weight of 207.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene is sourced from PubChem (CID 134934169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).