N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide

C14H19NO2S — CID 53487450

IUPACN-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](C#Cc1ccccc1)CO
InChIInChI=1S/C14H19NO2S/c1-14(2,3)18(17)15-13(11-16)10-9-12-7-5-4-6-8-12/h4-8,13,15-16H,11H2,1-3H3/t13-,18?/m0/s1
InChIKeyWYTIJWONXDFQQE-FVRDMJKUSA-N
MW265.38 g/mol
LogP1.45
Rot. Bonds3

About N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 53487450) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID53487450
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC NameN-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](C#Cc1ccccc1)CO
InChIInChI=1S/C14H19NO2S/c1-14(2,3)18(17)15-13(11-16)10-9-12-7-5-4-6-8-12/h4-8,13,15-16H,11H2,1-3H3/t13-,18?/m0/s1
InChIKeyWYTIJWONXDFQQE-FVRDMJKUSA-N
XLogP1.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide 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 N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide (CID 53487450) is N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](C#Cc1ccccc1)CO.
What is the InChIKey of N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is WYTIJWONXDFQQE-FVRDMJKUSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-14(2,3)18(17)15-13(11-16)10-9-12-7-5-4-6-8-12/h4-8,13,15-16H,11H2,1-3H3/t13-,18?/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 265.38 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-4-phenylbut-3-yn-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 53487450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).