2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile

C7H11FN2S — CID 131971232

IUPAC2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile
SMILESCC(C#N)S(C)(F)C(C)C#N
InChIInChI=1S/C7H11FN2S/c1-6(4-9)11(3,8)7(2)5-10/h6-7H,1-3H3
InChIKeyHYYWWTVRDNODEH-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.13
Rot. Bonds2

About 2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile

2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile (PubChem CID 131971232) has the molecular formula C7H11FN2S and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile.

Molecular Properties

Compound Name2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile
PubChem CID131971232
Molecular FormulaC7H11FN2S
Molecular Weight174.24 g/mol
Exact Mass174.06
IUPAC Name2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile
SMILESCC(C#N)S(C)(F)C(C)C#N
InChIInChI=1S/C7H11FN2S/c1-6(4-9)11(3,8)7(2)5-10/h6-7H,1-3H3
InChIKeyHYYWWTVRDNODEH-UHFFFAOYSA-N
XLogP2.13
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile?
The IUPAC name of 2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile (CID 131971232) is 2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile.
What is the SMILES notation for 2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile?
The canonical SMILES for 2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile is CC(C#N)S(C)(F)C(C)C#N.
What is the InChIKey of 2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile?
The InChIKey is HYYWWTVRDNODEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN2S/c1-6(4-9)11(3,8)7(2)5-10/h6-7H,1-3H3.
What are the key properties of 2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile?
2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile has a molecular weight of 174.24 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile is sourced from PubChem (CID 131971232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).