2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile

C7H10F3NS — CID 79560761

IUPAC2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile
SMILESCC(C)(C)SC(C#N)C(F)(F)F
InChIInChI=1S/C7H10F3NS/c1-6(2,3)12-5(4-11)7(8,9)10/h5H,1-3H3
InChIKeyHOKYBSZMBULNBJ-UHFFFAOYSA-N
MW197.22 g/mol
LogP2.97
Rot. Bonds1

About 2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile

2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile (PubChem CID 79560761) has the molecular formula C7H10F3NS and a molecular weight of 197.22 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile
PubChem CID79560761
Molecular FormulaC7H10F3NS
Molecular Weight197.22 g/mol
Exact Mass197.05
IUPAC Name2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile
SMILESCC(C)(C)SC(C#N)C(F)(F)F
InChIInChI=1S/C7H10F3NS/c1-6(2,3)12-5(4-11)7(8,9)10/h5H,1-3H3
InChIKeyHOKYBSZMBULNBJ-UHFFFAOYSA-N
XLogP2.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile (CID 79560761) is 2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile is CC(C)(C)SC(C#N)C(F)(F)F.
What is the InChIKey of 2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile?
The InChIKey is HOKYBSZMBULNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NS/c1-6(2,3)12-5(4-11)7(8,9)10/h5H,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile?
2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile has a molecular weight of 197.22 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 79560761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).