(E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile

C7H9F2NS — CID 5364944

IUPAC(E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile
SMILESCC(C)(C)S/C(F)=C(/F)C#N
InChIInChI=1S/C7H9F2NS/c1-7(2,3)11-6(9)5(8)4-10/h1-3H3/b6-5+
InChIKeyXTDJIAVITRBOGW-AATRIKPKSA-N
MW177.22 g/mol
LogP3.15
Rot. Bonds1

About (E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile

(E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile (PubChem CID 5364944) has the molecular formula C7H9F2NS and a molecular weight of 177.22 g/mol. Its IUPAC name is (E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile
PubChem CID5364944
Molecular FormulaC7H9F2NS
Molecular Weight177.22 g/mol
Exact Mass177.04
IUPAC Name(E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile
SMILESCC(C)(C)S/C(F)=C(/F)C#N
InChIInChI=1S/C7H9F2NS/c1-7(2,3)11-6(9)5(8)4-10/h1-3H3/b6-5+
InChIKeyXTDJIAVITRBOGW-AATRIKPKSA-N
XLogP3.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile?
The IUPAC name of (E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile (CID 5364944) is (E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile.
What is the SMILES notation for (E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile?
The canonical SMILES for (E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile is CC(C)(C)S/C(F)=C(/F)C#N.
What is the InChIKey of (E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile?
The InChIKey is XTDJIAVITRBOGW-AATRIKPKSA-N. The full InChI is InChI=1S/C7H9F2NS/c1-7(2,3)11-6(9)5(8)4-10/h1-3H3/b6-5+.
What are the key properties of (E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile?
(E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile has a molecular weight of 177.22 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile is sourced from PubChem (CID 5364944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).