(5-methyl-2,4-dinitrophenyl) thiohypochlorite

C7H5ClN2O4S — CID 169084895

IUPAC(5-methyl-2,4-dinitrophenyl) thiohypochlorite
SMILESCc1cc(SCl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5ClN2O4S/c1-4-2-7(15-8)6(10(13)14)3-5(4)9(11)12/h2-3H,1H3
InChIKeyNCQYRLGPPUDYLT-UHFFFAOYSA-N
MW248.65 g/mol
LogP3.06
Rot. Bonds3

About (5-methyl-2,4-dinitrophenyl) thiohypochlorite

(5-methyl-2,4-dinitrophenyl) thiohypochlorite (PubChem CID 169084895) has the molecular formula C7H5ClN2O4S and a molecular weight of 248.65 g/mol. Its IUPAC name is (5-methyl-2,4-dinitrophenyl) thiohypochlorite.

Molecular Properties

Compound Name(5-methyl-2,4-dinitrophenyl) thiohypochlorite
PubChem CID169084895
Molecular FormulaC7H5ClN2O4S
Molecular Weight248.65 g/mol
Exact Mass247.97
IUPAC Name(5-methyl-2,4-dinitrophenyl) thiohypochlorite
SMILESCc1cc(SCl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H5ClN2O4S/c1-4-2-7(15-8)6(10(13)14)3-5(4)9(11)12/h2-3H,1H3
InChIKeyNCQYRLGPPUDYLT-UHFFFAOYSA-N
XLogP3.06
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.65
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-methyl-2,4-dinitrobenzenethiol
CID 58962383
1-bromo-4-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134627833
5-methyl-2,4-dinitrobenzoate
CID 3671899
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
1-methyl-2-nitro-4,5-dinitrosobenzene
CID 3321739
2-chloro-N,4-dimethyl-5-nitroaniline
CID 118991165
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
5-methyl-4-nitro-2-propan-2-ylphenol
CID 713200
methane;N-(5-methyl-2,4-dinitrophenyl)-N-(2-nitropropyl)nitramide
CID 158340569
6-methyl-7-nitroquinoxaline
CID 55271661
1,4-dimethyl-2-nitrobenzene
CID 20849377

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2,4-dinitrophenyl) thiohypochlorite?
The IUPAC name of (5-methyl-2,4-dinitrophenyl) thiohypochlorite (CID 169084895) is (5-methyl-2,4-dinitrophenyl) thiohypochlorite.
What is the SMILES notation for (5-methyl-2,4-dinitrophenyl) thiohypochlorite?
The canonical SMILES for (5-methyl-2,4-dinitrophenyl) thiohypochlorite is Cc1cc(SCl)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (5-methyl-2,4-dinitrophenyl) thiohypochlorite?
The InChIKey is NCQYRLGPPUDYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O4S/c1-4-2-7(15-8)6(10(13)14)3-5(4)9(11)12/h2-3H,1H3.
What are the key properties of (5-methyl-2,4-dinitrophenyl) thiohypochlorite?
(5-methyl-2,4-dinitrophenyl) thiohypochlorite has a molecular weight of 248.65 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2,4-dinitrophenyl) thiohypochlorite is sourced from PubChem (CID 169084895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).