1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene

C14H11Cl2NO3S — CID 79406085

IUPAC1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene
SMILESO=[N+]([O-])c1cc(Cl)c(OCCSc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H11Cl2NO3S/c15-12-8-10(17(18)19)9-13(16)14(12)20-6-7-21-11-4-2-1-3-5-11/h1-5,8-9H,6-7H2
InChIKeyPLIWGIKQQMNXQH-UHFFFAOYSA-N
MW344.22 g/mol
LogP5.07
Rot. Bonds6

About 1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene

1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene (PubChem CID 79406085) has the molecular formula C14H11Cl2NO3S and a molecular weight of 344.22 g/mol. Its IUPAC name is 1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene.

Molecular Properties

Compound Name1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene
PubChem CID79406085
Molecular FormulaC14H11Cl2NO3S
Molecular Weight344.22 g/mol
Exact Mass342.98
IUPAC Name1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene
SMILESO=[N+]([O-])c1cc(Cl)c(OCCSc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H11Cl2NO3S/c15-12-8-10(17(18)19)9-13(16)14(12)20-6-7-21-11-4-2-1-3-5-11/h1-5,8-9H,6-7H2
InChIKeyPLIWGIKQQMNXQH-UHFFFAOYSA-N
XLogP5.07
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.22
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-nitro-4-(2-phenylsulfanylethoxy)aniline
CID 21496502
3-(2,6-dichloro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 76935361
N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 60975333
1-chloro-3-nitronaphthalene
CID 13462997
1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene
CID 63629148
4-(2,6-dichloro-4-nitrophenoxy)butanehydrazide
CID 63569444
2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline
CID 106891512
2-chloro-6-[(2,6-dichloro-4-nitrophenoxy)methyl]pyridine
CID 79242700
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
2,6-dichloro-3-[(2,6-dichloro-4-nitrophenoxy)methyl]pyridine
CID 106994564
methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63035666
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene?
The IUPAC name of 1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene (CID 79406085) is 1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene.
What is the SMILES notation for 1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene?
The canonical SMILES for 1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene is O=[N+]([O-])c1cc(Cl)c(OCCSc2ccccc2)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene?
The InChIKey is PLIWGIKQQMNXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3S/c15-12-8-10(17(18)19)9-13(16)14(12)20-6-7-21-11-4-2-1-3-5-11/h1-5,8-9H,6-7H2.
What are the key properties of 1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene?
1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene has a molecular weight of 344.22 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-nitro-2-(2-phenylsulfanylethoxy)benzene is sourced from PubChem (CID 79406085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).