2-amino-3-methoxy-5-nitrobenzenethiol

C7H8N2O3S — CID 71345154

IUPAC2-amino-3-methoxy-5-nitrobenzenethiol
SMILESCOc1cc([N+](=O)[O-])cc(S)c1N
InChIInChI=1S/C7H8N2O3S/c1-12-5-2-4(9(10)11)3-6(13)7(5)8/h2-3,13H,8H2,1H3
InChIKeySFQOPHNJSLQESY-UHFFFAOYSA-N
MW200.22 g/mol
LogP1.47
Rot. Bonds2

About 2-amino-3-methoxy-5-nitrobenzenethiol

2-amino-3-methoxy-5-nitrobenzenethiol (PubChem CID 71345154) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-amino-3-methoxy-5-nitrobenzenethiol.

Molecular Properties

Compound Name2-amino-3-methoxy-5-nitrobenzenethiol
PubChem CID71345154
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name2-amino-3-methoxy-5-nitrobenzenethiol
SMILESCOc1cc([N+](=O)[O-])cc(S)c1N
InChIInChI=1S/C7H8N2O3S/c1-12-5-2-4(9(10)11)3-6(13)7(5)8/h2-3,13H,8H2,1H3
InChIKeySFQOPHNJSLQESY-UHFFFAOYSA-N
XLogP1.47
TPSA78.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

2-bromo-6-methoxy-4-nitroaniline
CID 7099118
2-methoxy-4-nitrobenzenethiol
CID 22148741
(2-bromo-6-methoxy-4-nitrophenyl)methanamine
CID 171019721
4-nitro-2,6-dipropoxyaniline
CID 54333696
3-amino-7-methoxy-5-nitro-1,3-dihydroindol-2-one
CID 82235274
aniline;2-methoxy-4-nitroaniline
CID 154966148
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
2-methoxy-N,N-dimethyl-4,6-dinitroaniline
CID 50879932
3,5-bis(2-methoxy-4-nitrophenoxy)aniline
CID 87090189
2-methoxy-6-methyl-4-nitrobenzonitrile
CID 171031476
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
7-methoxy-5-nitro-1H-indole
CID 10797804

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-5-nitrobenzenethiol?
The IUPAC name of 2-amino-3-methoxy-5-nitrobenzenethiol (CID 71345154) is 2-amino-3-methoxy-5-nitrobenzenethiol.
What is the SMILES notation for 2-amino-3-methoxy-5-nitrobenzenethiol?
The canonical SMILES for 2-amino-3-methoxy-5-nitrobenzenethiol is COc1cc([N+](=O)[O-])cc(S)c1N.
What is the InChIKey of 2-amino-3-methoxy-5-nitrobenzenethiol?
The InChIKey is SFQOPHNJSLQESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-12-5-2-4(9(10)11)3-6(13)7(5)8/h2-3,13H,8H2,1H3.
What are the key properties of 2-amino-3-methoxy-5-nitrobenzenethiol?
2-amino-3-methoxy-5-nitrobenzenethiol has a molecular weight of 200.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-5-nitrobenzenethiol is sourced from PubChem (CID 71345154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).