2-chloro-6-methyl-4-nitrobenzenethiol

C7H6ClNO2S — CID 119001206

IUPAC2-chloro-6-methyl-4-nitrobenzenethiol
SMILESCc1cc([N+](=O)[O-])cc(Cl)c1S
InChIInChI=1S/C7H6ClNO2S/c1-4-2-5(9(10)11)3-6(8)7(4)12/h2-3,12H,1H3
InChIKeyUAGPAZFPYIXZRV-UHFFFAOYSA-N
MW203.65 g/mol
LogP2.85
Rot. Bonds1

About 2-chloro-6-methyl-4-nitrobenzenethiol

2-chloro-6-methyl-4-nitrobenzenethiol (PubChem CID 119001206) has the molecular formula C7H6ClNO2S and a molecular weight of 203.65 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-nitrobenzenethiol.

Molecular Properties

Compound Name2-chloro-6-methyl-4-nitrobenzenethiol
PubChem CID119001206
Molecular FormulaC7H6ClNO2S
Molecular Weight203.65 g/mol
Exact Mass202.98
IUPAC Name2-chloro-6-methyl-4-nitrobenzenethiol
SMILESCc1cc([N+](=O)[O-])cc(Cl)c1S
InChIInChI=1S/C7H6ClNO2S/c1-4-2-5(9(10)11)3-6(8)7(4)12/h2-3,12H,1H3
InChIKeyUAGPAZFPYIXZRV-UHFFFAOYSA-N
XLogP2.85
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.65
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-chloro-2-fluoro-3-methyl-5-nitrobenzene
CID 86042359
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
2,6-dimethyl-4-nitrophenolate
CID 6993803
2-(2-chloro-6-methyl-4-nitrophenyl)acetic acid
CID 118994614
2-butyl-6-methyl-4-nitrobenzenethiol
CID 173435512
2-fluoro-3-methyl-5-nitrobenzenethiol
CID 130926055
2-chloro-3-methyl-5-nitrophenol
CID 119016327
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 174254443
2-chloro-3-methyl-5-nitrobenzenesulfinic acid
CID 165455387
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-nitrobenzenethiol?
The IUPAC name of 2-chloro-6-methyl-4-nitrobenzenethiol (CID 119001206) is 2-chloro-6-methyl-4-nitrobenzenethiol.
What is the SMILES notation for 2-chloro-6-methyl-4-nitrobenzenethiol?
The canonical SMILES for 2-chloro-6-methyl-4-nitrobenzenethiol is Cc1cc([N+](=O)[O-])cc(Cl)c1S.
What is the InChIKey of 2-chloro-6-methyl-4-nitrobenzenethiol?
The InChIKey is UAGPAZFPYIXZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2S/c1-4-2-5(9(10)11)3-6(8)7(4)12/h2-3,12H,1H3.
What are the key properties of 2-chloro-6-methyl-4-nitrobenzenethiol?
2-chloro-6-methyl-4-nitrobenzenethiol has a molecular weight of 203.65 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-nitrobenzenethiol is sourced from PubChem (CID 119001206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).