3-methyl-5-nitrobenzenethiol

C7H7NO2S — CID 91873852

IUPAC3-methyl-5-nitrobenzenethiol
SMILESCc1cc(S)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H7NO2S/c1-5-2-6(8(9)10)4-7(11)3-5/h2-4,11H,1H3
InChIKeyXAVQMUGUPVBIRQ-UHFFFAOYSA-N
MW169.21 g/mol
LogP2.19
Rot. Bonds1

About 3-methyl-5-nitrobenzenethiol

3-methyl-5-nitrobenzenethiol (PubChem CID 91873852) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 3-methyl-5-nitrobenzenethiol.

Molecular Properties

Compound Name3-methyl-5-nitrobenzenethiol
PubChem CID91873852
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name3-methyl-5-nitrobenzenethiol
SMILESCc1cc(S)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H7NO2S/c1-5-2-6(8(9)10)4-7(11)3-5/h2-4,11H,1H3
InChIKeyXAVQMUGUPVBIRQ-UHFFFAOYSA-N
XLogP2.19
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 52.19
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

CID 175600480
CID 175600480
1-iodo-3-methyl-5-nitrobenzene
CID 19735219
(3-methyl-5-nitrophenyl)methanol
CID 14033015
1-methyl-3-nitro-5-(nitromethyl)benzene
CID 101326859
3-methyl-5-nitrobenzenesulfonyl fluoride
CID 165453288
2-chloro-6-methyl-4-nitrobenzenethiol
CID 119001206
1-methyl-3-nitrobenzene
CID 7422
(3-methyl-5-nitrophenyl) methanesulfonate
CID 151073917
2-fluoro-3-methyl-5-nitrobenzenethiol
CID 130926055
benzenethiol;1-methyl-4-nitrobenzene
CID 159323045
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2,6-dimethyl-4-nitrophenolate
CID 6993803

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitrobenzenethiol?
The IUPAC name of 3-methyl-5-nitrobenzenethiol (CID 91873852) is 3-methyl-5-nitrobenzenethiol.
What is the SMILES notation for 3-methyl-5-nitrobenzenethiol?
The canonical SMILES for 3-methyl-5-nitrobenzenethiol is Cc1cc(S)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-5-nitrobenzenethiol?
The InChIKey is XAVQMUGUPVBIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-5-2-6(8(9)10)4-7(11)3-5/h2-4,11H,1H3.
What are the key properties of 3-methyl-5-nitrobenzenethiol?
3-methyl-5-nitrobenzenethiol has a molecular weight of 169.21 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitrobenzenethiol is sourced from PubChem (CID 91873852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).