3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile

C13H16N2O2S — CID 115230821

IUPAC3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C13H16N2O2S/c1-15(8-3-7-14)12-5-6-13-11(10-12)4-2-9-18(13,16)17/h5-6,10H,2-4,8-9H2,1H3
InChIKeyHZGOTIZRQMIUNJ-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.76
Rot. Bonds3

About 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile

3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile (PubChem CID 115230821) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile
PubChem CID115230821
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C13H16N2O2S/c1-15(8-3-7-14)12-5-6-13-11(10-12)4-2-9-18(13,16)17/h5-6,10H,2-4,8-9H2,1H3
InChIKeyHZGOTIZRQMIUNJ-UHFFFAOYSA-N
XLogP1.76
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile (CID 115230821) is 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile is CN(CCC#N)c1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile?
The InChIKey is HZGOTIZRQMIUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-15(8-3-7-14)12-5-6-13-11(10-12)4-2-9-18(13,16)17/h5-6,10H,2-4,8-9H2,1H3.
What are the key properties of 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile?
3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile has a molecular weight of 264.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile is sourced from PubChem (CID 115230821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).