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

C11H17NO2S2 — CID 103265350

IUPAC3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCSC(C)(C)CNCc1ccsc1C(=O)O
InChIInChI=1S/C11H17NO2S2/c1-11(2,15-3)7-12-6-8-4-5-16-9(8)10(13)14/h4-5,12H,6-7H2,1-3H3,(H,13,14)
InChIKeyPHIYOKAGZWCGJQ-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.68
Rot. Bonds6

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

3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103265350) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID103265350
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCSC(C)(C)CNCc1ccsc1C(=O)O
InChIInChI=1S/C11H17NO2S2/c1-11(2,15-3)7-12-6-8-4-5-16-9(8)10(13)14/h4-5,12H,6-7H2,1-3H3,(H,13,14)
InChIKeyPHIYOKAGZWCGJQ-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid (CID 103265350) is 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid is CSC(C)(C)CNCc1ccsc1C(=O)O.
What is the InChIKey of 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is PHIYOKAGZWCGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-11(2,15-3)7-12-6-8-4-5-16-9(8)10(13)14/h4-5,12H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid?
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 259.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103265350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).