3-chloro-5-methyl-4-nitrobenzenethiol

C7H6ClNO2S — CID 130864737

IUPAC3-chloro-5-methyl-4-nitrobenzenethiol
SMILESCc1cc(S)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO2S/c1-4-2-5(12)3-6(8)7(4)9(10)11/h2-3,12H,1H3
InChIKeyOROIMZAZWKCTJY-UHFFFAOYSA-N
MW203.65 g/mol
LogP2.85
Rot. Bonds1

About 3-chloro-5-methyl-4-nitrobenzenethiol

3-chloro-5-methyl-4-nitrobenzenethiol (PubChem CID 130864737) has the molecular formula C7H6ClNO2S and a molecular weight of 203.65 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-nitrobenzenethiol.

Molecular Properties

Compound Name3-chloro-5-methyl-4-nitrobenzenethiol
PubChem CID130864737
Molecular FormulaC7H6ClNO2S
Molecular Weight203.65 g/mol
Exact Mass202.98
IUPAC Name3-chloro-5-methyl-4-nitrobenzenethiol
SMILESCc1cc(S)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO2S/c1-4-2-5(12)3-6(8)7(4)9(10)11/h2-3,12H,1H3
InChIKeyOROIMZAZWKCTJY-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-5-iodo-3-methyl-2-nitrobenzene
CID 131166880
3-chloro-5-methyl-4-nitroaniline
CID 130951026
3-chloro-5-methyl-4-nitrobenzenesulfonamide
CID 135743483
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
2-chloro-6-methyl-4-nitrobenzenethiol
CID 119001206
5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene
CID 130935670
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
5-chloro-7-methyl-4-nitro-1-benzothiophene
CID 131091408

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-nitrobenzenethiol?
The IUPAC name of 3-chloro-5-methyl-4-nitrobenzenethiol (CID 130864737) is 3-chloro-5-methyl-4-nitrobenzenethiol.
What is the SMILES notation for 3-chloro-5-methyl-4-nitrobenzenethiol?
The canonical SMILES for 3-chloro-5-methyl-4-nitrobenzenethiol is Cc1cc(S)cc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-5-methyl-4-nitrobenzenethiol?
The InChIKey is OROIMZAZWKCTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2S/c1-4-2-5(12)3-6(8)7(4)9(10)11/h2-3,12H,1H3.
What are the key properties of 3-chloro-5-methyl-4-nitrobenzenethiol?
3-chloro-5-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 3-chloro-5-methyl-4-nitrobenzenethiol is sourced from PubChem (CID 130864737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).