1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene

C13H10ClNO3S — CID 113458813

IUPAC1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
SMILESCSc1ccccc1Oc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H10ClNO3S/c1-19-12-8-3-2-6-10(12)18-11-7-4-5-9(14)13(11)15(16)17/h2-8H,1H3
InChIKeyVAJYVGVBLXZIBV-UHFFFAOYSA-N
MW295.75 g/mol
LogP4.76
Rot. Bonds4

About 1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene

1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene (PubChem CID 113458813) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is 1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
PubChem CID113458813
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Name1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
SMILESCSc1ccccc1Oc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H10ClNO3S/c1-19-12-8-3-2-6-10(12)18-11-7-4-5-9(14)13(11)15(16)17/h2-8H,1H3
InChIKeyVAJYVGVBLXZIBV-UHFFFAOYSA-N
XLogP4.76
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645657
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
2-(3-chloro-2-nitrophenoxy)benzamide
CID 104835314
3-(3-chloro-2-nitrophenoxy)-2-methylpyridine
CID 104835444
3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide
CID 79836155
1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene
CID 87179258
1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
CID 104835274
3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline
CID 80881578
1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 104835375
1-chloro-2-nitro-3-(trichloromethoxy)benzene
CID 23344175
3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile
CID 107657758
3-(3-chloro-2-nitrophenoxy)pyridine
CID 104835355

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene?
The IUPAC name of 1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene (CID 113458813) is 1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene.
What is the SMILES notation for 1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene?
The canonical SMILES for 1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene is CSc1ccccc1Oc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene?
The InChIKey is VAJYVGVBLXZIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c1-19-12-8-3-2-6-10(12)18-11-7-4-5-9(14)13(11)15(16)17/h2-8H,1H3.
What are the key properties of 1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene?
1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene has a molecular weight of 295.75 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene is sourced from PubChem (CID 113458813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).