2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide

C14H14F2N2O2S — CID 139021696

IUPAC2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide
SMILESN#CCSCC(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2N2O2S/c15-10-2-1-9(7-11(10)16)14-12(3-5-20-14)18-13(19)8-21-6-4-17/h1-2,7,12,14H,3,5-6,8H2,(H,18,19)/t12-,14+/m1/s1
InChIKeySLOTXBOCIOZADU-OCCSQVGLSA-N
MW312.34 g/mol
LogP2.17
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide

2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide (PubChem CID 139021696) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide
PubChem CID139021696
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide
SMILESN#CCSCC(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2N2O2S/c15-10-2-1-9(7-11(10)16)14-12(3-5-20-14)18-13(19)8-21-6-4-17/h1-2,7,12,14H,3,5-6,8H2,(H,18,19)/t12-,14+/m1/s1
InChIKeySLOTXBOCIOZADU-OCCSQVGLSA-N
XLogP2.17
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide 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 2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide (CID 139021696) is 2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide is N#CCSCC(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide?
The InChIKey is SLOTXBOCIOZADU-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c15-10-2-1-9(7-11(10)16)14-12(3-5-20-14)18-13(19)8-21-6-4-17/h1-2,7,12,14H,3,5-6,8H2,(H,18,19)/t12-,14+/m1/s1.
What are the key properties of 2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide?
2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide has a molecular weight of 312.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]acetamide is sourced from PubChem (CID 139021696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).