(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide

C13H24N2OS — CID 22691837

IUPAC(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C13H24N2OS/c1-17-10-8-12(14)13(16)15-9-7-11-5-3-2-4-6-11/h5,12H,2-4,6-10,14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyOCIHEYBQBCTRFP-LBPRGKRZSA-N
MW256.41 g/mol
LogP2.07
Rot. Bonds7

About (2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 22691837) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide
PubChem CID22691837
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C13H24N2OS/c1-17-10-8-12(14)13(16)15-9-7-11-5-3-2-4-6-11/h5,12H,2-4,6-10,14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyOCIHEYBQBCTRFP-LBPRGKRZSA-N
XLogP2.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide (CID 22691837) is (2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCCC1=CCCCC1.
What is the InChIKey of (2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is OCIHEYBQBCTRFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-17-10-8-12(14)13(16)15-9-7-11-5-3-2-4-6-11/h5,12H,2-4,6-10,14H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 256.41 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 22691837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).