1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene

C15H13NO3S — CID 90378892

IUPAC1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene
SMILESC=CCOc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO3S/c1-2-11-19-13-5-9-15(10-6-13)20-14-7-3-12(4-8-14)16(17)18/h2-10H,1,11H2
InChIKeyQHJLKEQEDXHRKF-UHFFFAOYSA-N
MW287.34 g/mol
LogP4.31
Rot. Bonds6

About 1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene

1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene (PubChem CID 90378892) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene
PubChem CID90378892
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene
SMILESC=CCOc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO3S/c1-2-11-19-13-5-9-15(10-6-13)20-14-7-3-12(4-8-14)16(17)18/h2-10H,1,11H2
InChIKeyQHJLKEQEDXHRKF-UHFFFAOYSA-N
XLogP4.31
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 43226464
2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2952259
1-prop-2-enoxy-4-[(4-prop-2-enoxyphenyl)disulfanyl]benzene
CID 22556356
N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine
CID 4717853
N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide
CID 4925773
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
1-(iodomethoxy)-4-nitrobenzene
CID 70647757
2-(4-nitrophenoxy)-N-(3-prop-2-enoxyphenyl)acetamide
CID 17086678
N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide
CID 1262392
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene?
The IUPAC name of 1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene (CID 90378892) is 1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene.
What is the SMILES notation for 1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene?
The canonical SMILES for 1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene is C=CCOc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene?
The InChIKey is QHJLKEQEDXHRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-2-11-19-13-5-9-15(10-6-13)20-14-7-3-12(4-8-14)16(17)18/h2-10H,1,11H2.
What are the key properties of 1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene?
1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene has a molecular weight of 287.34 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene is sourced from PubChem (CID 90378892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).