(Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile

C11H7F4NS — CID 5368247

IUPAC(Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile
SMILESN#C/C(=C(\F)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H7F4NS/c12-10(9(6-16)11(13,14)15)17-7-8-4-2-1-3-5-8/h1-5H,7H2/b10-9-
InChIKeyYEABFQAVCAJACE-KTKRTIGZSA-N
MW261.24 g/mol
LogP4.19
Rot. Bonds3

About (Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile

(Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile (PubChem CID 5368247) has the molecular formula C11H7F4NS and a molecular weight of 261.24 g/mol. Its IUPAC name is (Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile
PubChem CID5368247
Molecular FormulaC11H7F4NS
Molecular Weight261.24 g/mol
Exact Mass261.02
IUPAC Name(Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile
SMILESN#C/C(=C(\F)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H7F4NS/c12-10(9(6-16)11(13,14)15)17-7-8-4-2-1-3-5-8/h1-5H,7H2/b10-9-
InChIKeyYEABFQAVCAJACE-KTKRTIGZSA-N
XLogP4.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 54.19
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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Related Compounds

Benzyl Thiocyanate
CID 18170
Benzyl 2,2,2-trifluoroethyl sulfide
CID 2737790
4-((Trifluoromethyl)sulfanyl)benzonitrile
CID 2779343
(((Difluoromethyl)sulfanyl)methyl)benzene
CID 11557371
Benzyl trifluoromethyl sulfide
CID 3782775
Cyanomethyl benzodithioate
CID 12898770
4-((Methylsulfanyl)methyl)benzonitrile
CID 20649716
Benzyl 1H,1H-heptafluorobutyl sulfide
CID 85760819
4-[(Difluoromethyl)thio]benzonitrile
CID 20484863
3-Phenyl-2-thiocyanato-propionitrile
CID 2831148
2-(Benzylsulfanyl)acetonitrile
CID 12825490
Benzyl perfluoroisopropyl sulfide
CID 12710434

Frequently Asked Questions

What is the IUPAC name of (Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile (CID 5368247) is (Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile is N#C/C(=C(\F)SCc1ccccc1)C(F)(F)F.
What is the InChIKey of (Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile?
The InChIKey is YEABFQAVCAJACE-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H7F4NS/c12-10(9(6-16)11(13,14)15)17-7-8-4-2-1-3-5-8/h1-5H,7H2/b10-9-.
What are the key properties of (Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile?
(Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile has a molecular weight of 261.24 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-benzylsulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enenitrile is sourced from PubChem (CID 5368247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).