(E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide

C13H17NOS — CID 14940613

IUPAC(E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C=C/SCc1ccccc1
InChIInChI=1S/C13H17NOS/c1-11(2)14-13(15)8-9-16-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,14,15)/b9-8+
InChIKeyGFUYSQNQTCYKIK-CMDGGOBGSA-N
MW235.35 g/mol
LogP2.96
Rot. Bonds5

About (E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide

(E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide (PubChem CID 14940613) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide
PubChem CID14940613
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C=C/SCc1ccccc1
InChIInChI=1S/C13H17NOS/c1-11(2)14-13(15)8-9-16-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,14,15)/b9-8+
InChIKeyGFUYSQNQTCYKIK-CMDGGOBGSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-benzylsulfanyl-N-propan-2-ylprop-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

Related Compounds

(E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide
CID 134093332
(E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide
CID 58263479
ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate
CID 101018350
(Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide
CID 134087898
3-(2-benzylsulfanylpropanoylamino)butanoic acid
CID 119221152
N-(4-phenylbutan-2-yl)hexa-2,4-dienamide
CID 78784970
(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
CID 22841627
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
1-benzylsulfanylethylcarbamoylphosphonic acid
CID 140506305
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
N-(1-phenylpropan-2-yl)acetamide;toluene
CID 157258470

Frequently Asked Questions

What is the IUPAC name of (E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide (CID 14940613) is (E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C=C/SCc1ccccc1.
What is the InChIKey of (E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide?
The InChIKey is GFUYSQNQTCYKIK-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17NOS/c1-11(2)14-13(15)8-9-16-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,14,15)/b9-8+.
What are the key properties of (E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide?
(E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide has a molecular weight of 235.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 14940613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).