3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile

C17H14FNS — CID 134976461

IUPAC3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
SMILESCCSc1cc(-c2ccc(F)cc2)c2c(c1C#N)CC2
InChIInChI=1S/C17H14FNS/c1-2-20-17-9-15(11-3-5-12(18)6-4-11)13-7-8-14(13)16(17)10-19/h3-6,9H,2,7-8H2,1H3
InChIKeyWNQIRBPYBIKYNF-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.57
Rot. Bonds3

About 3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile

3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile (PubChem CID 134976461) has the molecular formula C17H14FNS and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile.

Molecular Properties

Compound Name3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
PubChem CID134976461
Molecular FormulaC17H14FNS
Molecular Weight283.37 g/mol
Exact Mass283.08
IUPAC Name3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
SMILESCCSc1cc(-c2ccc(F)cc2)c2c(c1C#N)CC2
InChIInChI=1S/C17H14FNS/c1-2-20-17-9-15(11-3-5-12(18)6-4-11)13-7-8-14(13)16(17)10-19/h3-6,9H,2,7-8H2,1H3
InChIKeyWNQIRBPYBIKYNF-UHFFFAOYSA-N
XLogP4.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
The IUPAC name of 3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile (CID 134976461) is 3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile.
What is the SMILES notation for 3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
The canonical SMILES for 3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile is CCSc1cc(-c2ccc(F)cc2)c2c(c1C#N)CC2.
What is the InChIKey of 3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
The InChIKey is WNQIRBPYBIKYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNS/c1-2-20-17-9-15(11-3-5-12(18)6-4-11)13-7-8-14(13)16(17)10-19/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile has a molecular weight of 283.37 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile is sourced from PubChem (CID 134976461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).