1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol

C20H16Cl2N2O5S2 — CID 165037710

IUPAC1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol
SMILESCOc1ccc(CSc2cc([N+](=O)[O-])ccc2Cl)cc1.O=[N+]([O-])c1ccc(Cl)c(S)c1
InChIInChI=1S/C14H12ClNO3S.C6H4ClNO2S/c1-19-12-5-2-10(3-6-12)9-20-14-8-11(16(17)18)4-7-13(14)15;7-5-2-1-4(8(9)10)3-6(5)11/h2-8H,9H2,1H3;1-3,11H
InChIKeyXPHLVARWOHDZES-UHFFFAOYSA-N
MW499.40 g/mol
LogP7.09
Rot. Bonds6

About 1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol

1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol (PubChem CID 165037710) has the molecular formula C20H16Cl2N2O5S2 and a molecular weight of 499.40 g/mol. Its IUPAC name is 1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol.

Molecular Properties

Compound Name1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol
PubChem CID165037710
Molecular FormulaC20H16Cl2N2O5S2
Molecular Weight499.40 g/mol
Exact Mass497.99
IUPAC Name1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol
SMILESCOc1ccc(CSc2cc([N+](=O)[O-])ccc2Cl)cc1.O=[N+]([O-])c1ccc(Cl)c(S)c1
InChIInChI=1S/C14H12ClNO3S.C6H4ClNO2S/c1-19-12-5-2-10(3-6-12)9-20-14-8-11(16(17)18)4-7-13(14)15;7-5-2-1-4(8(9)10)3-6(5)11/h2-8H,9H2,1H3;1-3,11H
InChIKeyXPHLVARWOHDZES-UHFFFAOYSA-N
XLogP7.09
TPSA95.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
CID 79134517
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 154989588
1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
CID 11110943
1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene
CID 67574968
1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene
CID 141445508
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine
CID 158765780
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790123
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol?
The IUPAC name of 1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol (CID 165037710) is 1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol.
What is the SMILES notation for 1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol?
The canonical SMILES for 1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol is COc1ccc(CSc2cc([N+](=O)[O-])ccc2Cl)cc1.O=[N+]([O-])c1ccc(Cl)c(S)c1.
What is the InChIKey of 1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol?
The InChIKey is XPHLVARWOHDZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S.C6H4ClNO2S/c1-19-12-5-2-10(3-6-12)9-20-14-8-11(16(17)18)4-7-13(14)15;7-5-2-1-4(8(9)10)3-6(5)11/h2-8H,9H2,1H3;1-3,11H.
What are the key properties of 1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol?
1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol has a molecular weight of 499.40 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol is sourced from PubChem (CID 165037710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).