2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid

C8H15NO2S — CID 65443696

IUPAC2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid
SMILESNCCSCC1(CC(=O)O)CC1
InChIInChI=1S/C8H15NO2S/c9-3-4-12-6-8(1-2-8)5-7(10)11/h1-6,9H2,(H,10,11)
InChIKeyLNENYGSELYIRTG-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.93
Rot. Bonds6

About 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid

2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 65443696) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID65443696
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid
SMILESNCCSCC1(CC(=O)O)CC1
InChIInChI=1S/C8H15NO2S/c9-3-4-12-6-8(1-2-8)5-7(10)11/h1-6,9H2,(H,10,11)
InChIKeyLNENYGSELYIRTG-UHFFFAOYSA-N
XLogP0.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid (CID 65443696) is 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid is NCCSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is LNENYGSELYIRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c9-3-4-12-6-8(1-2-8)5-7(10)11/h1-6,9H2,(H,10,11).
What are the key properties of 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 189.28 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoethylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65443696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).