(E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide

C13H23NO2S — CID 95972533

IUPAC(E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide
SMILESCC/C=C(\C)C(=O)NC[C@]1(O)CC[C@@H]1SCC
InChIInChI=1S/C13H23NO2S/c1-4-6-10(3)12(15)14-9-13(16)8-7-11(13)17-5-2/h6,11,16H,4-5,7-9H2,1-3H3,(H,14,15)/b10-6+/t11-,13+/m0/s1
InChIKeyFVBMFJBNPFRJFB-AMLRMPNFSA-N
MW257.40 g/mol
LogP2.11
Rot. Bonds6

About (E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide

(E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide (PubChem CID 95972533) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is (E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide
PubChem CID95972533
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name(E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide
SMILESCC/C=C(\C)C(=O)NC[C@]1(O)CC[C@@H]1SCC
InChIInChI=1S/C13H23NO2S/c1-4-6-10(3)12(15)14-9-13(16)8-7-11(13)17-5-2/h6,11,16H,4-5,7-9H2,1-3H3,(H,14,15)/b10-6+/t11-,13+/m0/s1
InChIKeyFVBMFJBNPFRJFB-AMLRMPNFSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide?
The IUPAC name of (E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide (CID 95972533) is (E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide?
The canonical SMILES for (E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide is CC/C=C(\C)C(=O)NC[C@]1(O)CC[C@@H]1SCC.
What is the InChIKey of (E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide?
The InChIKey is FVBMFJBNPFRJFB-AMLRMPNFSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-4-6-10(3)12(15)14-9-13(16)8-7-11(13)17-5-2/h6,11,16H,4-5,7-9H2,1-3H3,(H,14,15)/b10-6+/t11-,13+/m0/s1.
What are the key properties of (E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide?
(E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide has a molecular weight of 257.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide is sourced from PubChem (CID 95972533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).