(2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile

C7H10FNO2S — CID 125493463

IUPAC(2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile
SMILESC=CC[C@@](C#N)(CF)S(C)(=O)=O
InChIInChI=1S/C7H10FNO2S/c1-3-4-7(5-8,6-9)12(2,10)11/h3H,1,4-5H2,2H3/t7-/m0/s1
InChIKeyUESPZBSFPSMMGP-ZETCQYMHSA-N
MW191.23 g/mol
LogP0.84
Rot. Bonds4

About (2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile

(2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile (PubChem CID 125493463) has the molecular formula C7H10FNO2S and a molecular weight of 191.23 g/mol. Its IUPAC name is (2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile.

Molecular Properties

Compound Name(2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile
PubChem CID125493463
Molecular FormulaC7H10FNO2S
Molecular Weight191.23 g/mol
Exact Mass191.04
IUPAC Name(2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile
SMILESC=CC[C@@](C#N)(CF)S(C)(=O)=O
InChIInChI=1S/C7H10FNO2S/c1-3-4-7(5-8,6-9)12(2,10)11/h3H,1,4-5H2,2H3/t7-/m0/s1
InChIKeyUESPZBSFPSMMGP-ZETCQYMHSA-N
XLogP0.84
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile?
The IUPAC name of (2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile (CID 125493463) is (2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile.
What is the SMILES notation for (2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile?
The canonical SMILES for (2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile is C=CC[C@@](C#N)(CF)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile?
The InChIKey is UESPZBSFPSMMGP-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H10FNO2S/c1-3-4-7(5-8,6-9)12(2,10)11/h3H,1,4-5H2,2H3/t7-/m0/s1.
What are the key properties of (2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile?
(2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile has a molecular weight of 191.23 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(fluoromethyl)-2-methylsulfonylpent-4-enenitrile is sourced from PubChem (CID 125493463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).