2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide

C13H13FN2OS2 — CID 43071795

IUPAC2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESN#CCSCC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C13H13FN2OS2/c14-9-1-2-12-10(7-9)11(3-5-19-12)16-13(17)8-18-6-4-15/h1-2,7,11H,3,5-6,8H2,(H,16,17)
InChIKeyUFBVWNSGSBUTJA-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.74
Rot. Bonds4

About 2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide

2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide (PubChem CID 43071795) has the molecular formula C13H13FN2OS2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
PubChem CID43071795
Molecular FormulaC13H13FN2OS2
Molecular Weight296.39 g/mol
Exact Mass296.05
IUPAC Name2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESN#CCSCC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C13H13FN2OS2/c14-9-1-2-12-10(7-9)11(3-5-19-12)16-13(17)8-18-6-4-15/h1-2,7,11H,3,5-6,8H2,(H,16,17)
InChIKeyUFBVWNSGSBUTJA-UHFFFAOYSA-N
XLogP2.74
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide (CID 43071795) is 2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide is N#CCSCC(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The InChIKey is UFBVWNSGSBUTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS2/c14-9-1-2-12-10(7-9)11(3-5-19-12)16-13(17)8-18-6-4-15/h1-2,7,11H,3,5-6,8H2,(H,16,17).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide has a molecular weight of 296.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide is sourced from PubChem (CID 43071795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).