2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile

C9H13F3N2O2S — CID 103367294

IUPAC2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CNC1CCCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2S/c10-9(11,12)7(4-13)5-14-8-2-1-3-17(15,16)6-8/h7-8,14H,1-3,5-6H2
InChIKeyBKYPOTTZSAXCOJ-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.86
Rot. Bonds3

About 2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367294) has the molecular formula C9H13F3N2O2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367294
Molecular FormulaC9H13F3N2O2S
Molecular Weight270.28 g/mol
Exact Mass270.06
IUPAC Name2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CNC1CCCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2S/c10-9(11,12)7(4-13)5-14-8-2-1-3-17(15,16)6-8/h7-8,14H,1-3,5-6H2
InChIKeyBKYPOTTZSAXCOJ-UHFFFAOYSA-N
XLogP0.86
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile with MolForge

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Related Compounds

2-Piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
CID 46836152
2-(1,1,2,2,3-Pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile
CID 140569939
4-[(2,2,2-Trifluoroethyl)amino]-1lambda6-thiane-1,1-dione
CID 43511410
4-[(2,2-Difluoroethyl)amino]-1lambda6-thiane-1,1-dione
CID 60921636
1,1-Dioxo-4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile
CID 61563080
1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine
CID 63225936
1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine
CID 63909088
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755
1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine
CID 63923042
1,1-Dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile
CID 63923261
N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine
CID 80522119
N-(1,1-difluoropropan-2-yl)-1,1-dioxothian-4-amine
CID 102868282

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367294) is 2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile is N#CC(CNC1CCCS(=O)(=O)C1)C(F)(F)F.
What is the InChIKey of 2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is BKYPOTTZSAXCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2S/c10-9(11,12)7(4-13)5-14-8-2-1-3-17(15,16)6-8/h7-8,14H,1-3,5-6H2.
What are the key properties of 2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 270.28 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).