2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid

C11H19NO2S — CID 79952090

IUPAC2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid
SMILESCC1SCCCC1NC(C(=O)O)C1CC1
InChIInChI=1S/C11H19NO2S/c1-7-9(3-2-6-15-7)12-10(11(13)14)8-4-5-8/h7-10,12H,2-6H2,1H3,(H,13,14)
InChIKeyLOBSVBKNKOPGLU-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.72
Rot. Bonds4

About 2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid

2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid (PubChem CID 79952090) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid
PubChem CID79952090
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid
SMILESCC1SCCCC1NC(C(=O)O)C1CC1
InChIInChI=1S/C11H19NO2S/c1-7-9(3-2-6-15-7)12-10(11(13)14)8-4-5-8/h7-10,12H,2-6H2,1H3,(H,13,14)
InChIKeyLOBSVBKNKOPGLU-UHFFFAOYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid (CID 79952090) is 2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid is CC1SCCCC1NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid?
The InChIKey is LOBSVBKNKOPGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-7-9(3-2-6-15-7)12-10(11(13)14)8-4-5-8/h7-10,12H,2-6H2,1H3,(H,13,14).
What are the key properties of 2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid?
2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid has a molecular weight of 229.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid is sourced from PubChem (CID 79952090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).