5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid

C7H9NO5S2 — CID 175310840

IUPAC5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid
SMILESCc1cc(N(C)OS(=O)O)c(C(=O)O)s1
InChIInChI=1S/C7H9NO5S2/c1-4-3-5(6(14-4)7(9)10)8(2)13-15(11)12/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKeyKSFBZLJXZHJQKF-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.26
Rot. Bonds4

About 5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid

5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid (PubChem CID 175310840) has the molecular formula C7H9NO5S2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid
PubChem CID175310840
Molecular FormulaC7H9NO5S2
Molecular Weight251.28 g/mol
Exact Mass250.99
IUPAC Name5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid
SMILESCc1cc(N(C)OS(=O)O)c(C(=O)O)s1
InChIInChI=1S/C7H9NO5S2/c1-4-3-5(6(14-4)7(9)10)8(2)13-15(11)12/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKeyKSFBZLJXZHJQKF-UHFFFAOYSA-N
XLogP1.26
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid (CID 175310840) is 5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid is Cc1cc(N(C)OS(=O)O)c(C(=O)O)s1.
What is the InChIKey of 5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid?
The InChIKey is KSFBZLJXZHJQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S2/c1-4-3-5(6(14-4)7(9)10)8(2)13-15(11)12/h3H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid?
5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[methyl(sulfinooxy)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 175310840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).