3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile

C16H17F3N2S — CID 135071452

IUPAC3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
SMILESCCCCCCCCSc1c(F)c(F)c(C#N)c(C#N)c1F
InChIInChI=1S/C16H17F3N2S/c1-2-3-4-5-6-7-8-22-16-14(18)12(10-21)11(9-20)13(17)15(16)19/h2-8H2,1H3
InChIKeyRWJYDCCXFQXDDB-UHFFFAOYSA-N
MW326.39 g/mol
LogP5.30
Rot. Bonds8

About 3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile

3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 135071452) has the molecular formula C16H17F3N2S and a molecular weight of 326.39 g/mol. Its IUPAC name is 3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID135071452
Molecular FormulaC16H17F3N2S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
SMILESCCCCCCCCSc1c(F)c(F)c(C#N)c(C#N)c1F
InChIInChI=1S/C16H17F3N2S/c1-2-3-4-5-6-7-8-22-16-14(18)12(10-21)11(9-20)13(17)15(16)19/h2-8H2,1H3
InChIKeyRWJYDCCXFQXDDB-UHFFFAOYSA-N
XLogP5.30
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(diethylamino)butylsulfanyl]-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 23088261
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile
CID 142717282
3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
CID 58436006
3,5-difluoro-4-pentylsulfanylbenzonitrile
CID 107749305
3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile
CID 70140314
2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid
CID 58079077
4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile
CID 139814116
(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine
CID 19433014
4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile
CID 139814099
4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
CID 101039808
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile (CID 135071452) is 3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile is CCCCCCCCSc1c(F)c(F)c(C#N)c(C#N)c1F.
What is the InChIKey of 3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is RWJYDCCXFQXDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2S/c1-2-3-4-5-6-7-8-22-16-14(18)12(10-21)11(9-20)13(17)15(16)19/h2-8H2,1H3.
What are the key properties of 3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile?
3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 326.39 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 135071452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).