hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium

C14H14N2O3S — CID 136511094

IUPAChydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium
SMILESCOc1ccc(Sc2ccc(C[N+]([O-])=NO)cc2)cc1
InChIInChI=1S/C14H14N2O3S/c1-19-12-4-8-14(9-5-12)20-13-6-2-11(3-7-13)10-16(18)15-17/h2-9,17H,10H2,1H3
InChIKeyRBWJXYRUBGSYCD-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.70
Rot. Bonds5

About hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium

hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium (PubChem CID 136511094) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium.

Molecular Properties

Compound Namehydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium
PubChem CID136511094
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Namehydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium
SMILESCOc1ccc(Sc2ccc(C[N+]([O-])=NO)cc2)cc1
InChIInChI=1S/C14H14N2O3S/c1-19-12-4-8-14(9-5-12)20-13-6-2-11(3-7-13)10-16(18)15-17/h2-9,17H,10H2,1H3
InChIKeyRBWJXYRUBGSYCD-UHFFFAOYSA-N
XLogP3.70
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-hydroxyimino-[(4-hydroxyphenyl)methyl]-oxidoazanium
CID 135757115
(Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium
CID 135490639
1,3-dimethoxy-5-(4-methoxyphenyl)sulfanylbenzene
CID 176734451
4-(4-methoxyphenyl)sulfanyl-2-nitrophenol
CID 91879724
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
(Z)-hydroxyimino-(4-methoxyphenyl)-oxidoazanium
CID 135433724
(4-methoxyphenyl)methanol;nitric acid
CID 71402449
[4-(4-methoxyphenyl)sulfanyl-3-methylphenyl]methanol
CID 63814136
sodium hydroxyimino-(4-methoxyphenyl)-oxidoazanium
CID 136668916
(4-methoxyphenyl)methanol
CID 7738
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate
CID 2968573
2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene
CID 91878897

Frequently Asked Questions

What is the IUPAC name of hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium?
The IUPAC name of hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium (CID 136511094) is hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium.
What is the SMILES notation for hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium?
The canonical SMILES for hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium is COc1ccc(Sc2ccc(C[N+]([O-])=NO)cc2)cc1.
What is the InChIKey of hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium?
The InChIKey is RBWJXYRUBGSYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-19-12-4-8-14(9-5-12)20-13-6-2-11(3-7-13)10-16(18)15-17/h2-9,17H,10H2,1H3.
What are the key properties of hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium?
hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium has a molecular weight of 290.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxyimino-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-oxidoazanium is sourced from PubChem (CID 136511094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).