3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile

C7H11FN2S — CID 131971237

IUPAC3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile
SMILESCS(F)(CCC#N)CCC#N
InChIInChI=1S/C7H11FN2S/c1-11(8,6-2-4-9)7-3-5-10/h2-3,6-7H2,1H3
InChIKeyCYKLZNWKRXTMBH-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.13
Rot. Bonds4

About 3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile

3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile (PubChem CID 131971237) has the molecular formula C7H11FN2S and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile.

Molecular Properties

Compound Name3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile
PubChem CID131971237
Molecular FormulaC7H11FN2S
Molecular Weight174.24 g/mol
Exact Mass174.06
IUPAC Name3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile
SMILESCS(F)(CCC#N)CCC#N
InChIInChI=1S/C7H11FN2S/c1-11(8,6-2-4-9)7-3-5-10/h2-3,6-7H2,1H3
InChIKeyCYKLZNWKRXTMBH-UHFFFAOYSA-N
XLogP2.13
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

lithium 2-cyanoethanesulfonate
CID 155666009
butane;3-fluoropropanenitrile
CID 176659815
butanenitrile;ethane
CID 91457061
alumane;butanenitrile
CID 174728323
prop-1-enyl 2-cyanoethanesulfonate
CID 91501748
3-[difluoro(methyl)silyl]propanenitrile
CID 22079074
4-(3-cyanopropylsulfonyl)butanenitrile
CID 118286129
2-cyanoethylsulfanyl(methyl)mercury
CID 165357921
3-[fluoro(dimethyl)silyl]propanenitrile
CID 123866659
3-(4-fluorophenyl)sulfonylpropanenitrile
CID 4739600
3-(2,4,6-trimethylphenyl)sulfonylpropanenitrile
CID 4038790
2-(2-cyanoethylsulfonyl)butanoic acid
CID 82531717

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile?
The IUPAC name of 3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile (CID 131971237) is 3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile.
What is the SMILES notation for 3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile?
The canonical SMILES for 3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile is CS(F)(CCC#N)CCC#N.
What is the InChIKey of 3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile?
The InChIKey is CYKLZNWKRXTMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN2S/c1-11(8,6-2-4-9)7-3-5-10/h2-3,6-7H2,1H3.
What are the key properties of 3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile?
3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile has a molecular weight of 174.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile is sourced from PubChem (CID 131971237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).