3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile

C10H7F3N2O3S — CID 103372479

IUPAC3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile
SMILESN#CC(CS(=O)c1ccccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H7F3N2O3S/c11-10(12,13)7(5-14)6-19(18)9-4-2-1-3-8(9)15(16)17/h1-4,7H,6H2
InChIKeyWTUTZDXHTUGGCV-UHFFFAOYSA-N
MW292.24 g/mol
LogP2.40
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile

3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile (PubChem CID 103372479) has the molecular formula C10H7F3N2O3S and a molecular weight of 292.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile
PubChem CID103372479
Molecular FormulaC10H7F3N2O3S
Molecular Weight292.24 g/mol
Exact Mass292.01
IUPAC Name3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile
SMILESN#CC(CS(=O)c1ccccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H7F3N2O3S/c11-10(12,13)7(5-14)6-19(18)9-4-2-1-3-8(9)15(16)17/h1-4,7H,6H2
InChIKeyWTUTZDXHTUGGCV-UHFFFAOYSA-N
XLogP2.40
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
N-ethyl-1-(2-nitrophenyl)sulfinylbutan-2-amine
CID 64653135
2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile
CID 103372468
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
1-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64653540
4-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159
4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol
CID 64897816
3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
CID 103368387
1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine
CID 117047399
3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile
CID 103368368
3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline
CID 63330730
6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807986

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile (CID 103372479) is 3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile is N#CC(CS(=O)c1ccccc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile?
The InChIKey is WTUTZDXHTUGGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O3S/c11-10(12,13)7(5-14)6-19(18)9-4-2-1-3-8(9)15(16)17/h1-4,7H,6H2.
What are the key properties of 3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile?
3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile has a molecular weight of 292.24 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-nitrophenyl)sulfinylmethyl]propanenitrile is sourced from PubChem (CID 103372479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).