2-(2-cyclohexylsulfanylethylamino)butanoic acid

C12H23NO2S — CID 21439044

IUPAC2-(2-cyclohexylsulfanylethylamino)butanoic acid
SMILESCCC(NCCSC1CCCCC1)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-2-11(12(14)15)13-8-9-16-10-6-4-3-5-7-10/h10-11,13H,2-9H2,1H3,(H,14,15)
InChIKeyYMAUGLRMGZXNDF-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.51
Rot. Bonds7

About 2-(2-cyclohexylsulfanylethylamino)butanoic acid

2-(2-cyclohexylsulfanylethylamino)butanoic acid (PubChem CID 21439044) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-(2-cyclohexylsulfanylethylamino)butanoic acid.

Molecular Properties

Compound Name2-(2-cyclohexylsulfanylethylamino)butanoic acid
PubChem CID21439044
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-(2-cyclohexylsulfanylethylamino)butanoic acid
SMILESCCC(NCCSC1CCCCC1)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-2-11(12(14)15)13-8-9-16-10-6-4-3-5-7-10/h10-11,13H,2-9H2,1H3,(H,14,15)
InChIKeyYMAUGLRMGZXNDF-UHFFFAOYSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.51
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-(2-cyclohexylsulfanylethylamino)butanoic acid?
The IUPAC name of 2-(2-cyclohexylsulfanylethylamino)butanoic acid (CID 21439044) is 2-(2-cyclohexylsulfanylethylamino)butanoic acid.
What is the SMILES notation for 2-(2-cyclohexylsulfanylethylamino)butanoic acid?
The canonical SMILES for 2-(2-cyclohexylsulfanylethylamino)butanoic acid is CCC(NCCSC1CCCCC1)C(=O)O.
What is the InChIKey of 2-(2-cyclohexylsulfanylethylamino)butanoic acid?
The InChIKey is YMAUGLRMGZXNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-11(12(14)15)13-8-9-16-10-6-4-3-5-7-10/h10-11,13H,2-9H2,1H3,(H,14,15).
What are the key properties of 2-(2-cyclohexylsulfanylethylamino)butanoic acid?
2-(2-cyclohexylsulfanylethylamino)butanoic acid has a molecular weight of 245.39 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylsulfanylethylamino)butanoic acid is sourced from PubChem (CID 21439044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).