5-methyl-2,4-dinitrobenzenethiol

C7H6N2O4S — CID 58962383

IUPAC5-methyl-2,4-dinitrobenzenethiol
SMILESCc1cc(S)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4S/c1-4-2-7(14)6(9(12)13)3-5(4)8(10)11/h2-3,14H,1H3
InChIKeyJIGMRYWRUVAQAE-UHFFFAOYSA-N
MW214.20 g/mol
LogP2.10
Rot. Bonds2

About 5-methyl-2,4-dinitrobenzenethiol

5-methyl-2,4-dinitrobenzenethiol (PubChem CID 58962383) has the molecular formula C7H6N2O4S and a molecular weight of 214.20 g/mol. Its IUPAC name is 5-methyl-2,4-dinitrobenzenethiol.

Molecular Properties

Compound Name5-methyl-2,4-dinitrobenzenethiol
PubChem CID58962383
Molecular FormulaC7H6N2O4S
Molecular Weight214.20 g/mol
Exact Mass214.00
IUPAC Name5-methyl-2,4-dinitrobenzenethiol
SMILESCc1cc(S)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4S/c1-4-2-7(14)6(9(12)13)3-5(4)8(10)11/h2-3,14H,1H3
InChIKeyJIGMRYWRUVAQAE-UHFFFAOYSA-N
XLogP2.10
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 52.10
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-2,4-dinitrobenzenethiol
CID 88541379
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
(5-methyl-2,4-dinitrophenyl) thiohypochlorite
CID 169084895
5-methyl-2,4-dinitrobenzoate
CID 3671899
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
1-methyl-2-nitro-4,5-dinitrosobenzene
CID 3321739
1-(2,5-dimethyl-4-nitrophenyl)pyrrole
CID 103145640
6-methyl-7-nitroquinoxaline
CID 55271661
1,4-dimethyl-2-nitrobenzene
CID 20849377
1-iodo-5-methyl-4-nitro-2-(trifluoromethyl)benzene
CID 171016676
4-bromo-5-iodo-2-nitrobenzenethiol
CID 171001731
2-amino-5-methyl-4-nitrophenol
CID 12781867

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4-dinitrobenzenethiol?
The IUPAC name of 5-methyl-2,4-dinitrobenzenethiol (CID 58962383) is 5-methyl-2,4-dinitrobenzenethiol.
What is the SMILES notation for 5-methyl-2,4-dinitrobenzenethiol?
The canonical SMILES for 5-methyl-2,4-dinitrobenzenethiol is Cc1cc(S)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-2,4-dinitrobenzenethiol?
The InChIKey is JIGMRYWRUVAQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4S/c1-4-2-7(14)6(9(12)13)3-5(4)8(10)11/h2-3,14H,1H3.
What are the key properties of 5-methyl-2,4-dinitrobenzenethiol?
5-methyl-2,4-dinitrobenzenethiol has a molecular weight of 214.20 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4-dinitrobenzenethiol is sourced from PubChem (CID 58962383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).