1-amino-4-methoxy-2-sulfosulfanylbenzene

C7H9NO4S2 — CID 130155226

IUPAC1-amino-4-methoxy-2-sulfosulfanylbenzene
SMILESCOc1ccc(N)c(SS(=O)(=O)O)c1
InChIInChI=1S/C7H9NO4S2/c1-12-5-2-3-6(8)7(4-5)13-14(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
InChIKeyUXMLVTRWZGEJLD-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.17
Rot. Bonds3

About 1-amino-4-methoxy-2-sulfosulfanylbenzene

1-amino-4-methoxy-2-sulfosulfanylbenzene (PubChem CID 130155226) has the molecular formula C7H9NO4S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-amino-4-methoxy-2-sulfosulfanylbenzene.

Molecular Properties

Compound Name1-amino-4-methoxy-2-sulfosulfanylbenzene
PubChem CID130155226
Molecular FormulaC7H9NO4S2
Molecular Weight235.29 g/mol
Exact Mass235.00
IUPAC Name1-amino-4-methoxy-2-sulfosulfanylbenzene
SMILESCOc1ccc(N)c(SS(=O)(=O)O)c1
InChIInChI=1S/C7H9NO4S2/c1-12-5-2-3-6(8)7(4-5)13-14(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
InChIKeyUXMLVTRWZGEJLD-UHFFFAOYSA-N
XLogP1.17
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxyaniline;sulfuric acid
CID 160678823
2-(2-amino-5-methoxyphenyl)sulfanyl-N-methylacetamide
CID 79519027
methyl 3-(2-amino-5-methoxyphenyl)sulfanylprop-2-enoate
CID 79889024
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630325
ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
CID 79511079
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006
6-(2-amino-5-methoxyphenyl)sulfanylhexan-1-ol
CID 107703997
1-amino-3-(2-amino-5-methoxyphenyl)sulfanylpropan-2-ol
CID 104643516
(2-amino-4-methoxyphenyl)methanesulfonic acid
CID 154180225
4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79511170
2-cyclopentylsulfanyl-4-methoxyaniline
CID 79518058

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methoxy-2-sulfosulfanylbenzene?
The IUPAC name of 1-amino-4-methoxy-2-sulfosulfanylbenzene (CID 130155226) is 1-amino-4-methoxy-2-sulfosulfanylbenzene.
What is the SMILES notation for 1-amino-4-methoxy-2-sulfosulfanylbenzene?
The canonical SMILES for 1-amino-4-methoxy-2-sulfosulfanylbenzene is COc1ccc(N)c(SS(=O)(=O)O)c1.
What is the InChIKey of 1-amino-4-methoxy-2-sulfosulfanylbenzene?
The InChIKey is UXMLVTRWZGEJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S2/c1-12-5-2-3-6(8)7(4-5)13-14(9,10)11/h2-4H,8H2,1H3,(H,9,10,11).
What are the key properties of 1-amino-4-methoxy-2-sulfosulfanylbenzene?
1-amino-4-methoxy-2-sulfosulfanylbenzene has a molecular weight of 235.29 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methoxy-2-sulfosulfanylbenzene is sourced from PubChem (CID 130155226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).