2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate

C15H12ClN2O3S- — CID 7666580

IUPAC2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/CCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H13ClN2O3S/c16-12-1-4-14(5-2-12)22-8-7-17-10-11-9-13(18(20)21)3-6-15(11)19/h1-6,9-10,19H,7-8H2/p-1/b17-10+
InChIKeyJIVUCCLKDUSHGD-LICLKQGHSA-M
MW335.79 g/mol
LogP3.53
Rot. Bonds6

About 2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate

2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate (PubChem CID 7666580) has the molecular formula C15H12ClN2O3S- and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate
PubChem CID7666580
Molecular FormulaC15H12ClN2O3S-
Molecular Weight335.79 g/mol
Exact Mass335.03
IUPAC Name2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(/C=N/CCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H13ClN2O3S/c16-12-1-4-14(5-2-12)22-8-7-17-10-11-9-13(18(20)21)3-6-15(11)19/h1-6,9-10,19H,7-8H2/p-1/b17-10+
InChIKeyJIVUCCLKDUSHGD-LICLKQGHSA-M
XLogP3.53
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
chlorocopper(1+);2-[2-(2-hydroxyethylamino)ethyliminomethyl]-4-nitrophenolate
CID 46838697
2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
CID 7606291
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
2-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7073727
3-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 8022981
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate
CID 7505762
bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate
CID 139069295
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate (CID 7666580) is 2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/CCSc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate?
The InChIKey is JIVUCCLKDUSHGD-LICLKQGHSA-M. The full InChI is InChI=1S/C15H13ClN2O3S/c16-12-1-4-14(5-2-12)22-8-7-17-10-11-9-13(18(20)21)3-6-15(11)19/h1-6,9-10,19H,7-8H2/p-1/b17-10+.
What are the key properties of 2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate?
2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate has a molecular weight of 335.79 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7666580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).