2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile

C7H6F3NS2 — CID 162275903

IUPAC2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile
SMILESC=C(CC(S)=C(S)C#N)C(F)(F)F
InChIInChI=1S/C7H6F3NS2/c1-4(7(8,9)10)2-5(12)6(13)3-11/h12-13H,1-2H2
InChIKeyWERIOZQXBGILSN-UHFFFAOYSA-N
MW225.26 g/mol
LogP3.09
Rot. Bonds2

About 2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile

2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile (PubChem CID 162275903) has the molecular formula C7H6F3NS2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile.

Molecular Properties

Compound Name2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile
PubChem CID162275903
Molecular FormulaC7H6F3NS2
Molecular Weight225.26 g/mol
Exact Mass224.99
IUPAC Name2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile
SMILESC=C(CC(S)=C(S)C#N)C(F)(F)F
InChIInChI=1S/C7H6F3NS2/c1-4(7(8,9)10)2-5(12)6(13)3-11/h12-13H,1-2H2
InChIKeyWERIOZQXBGILSN-UHFFFAOYSA-N
XLogP3.09
TPSA23.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile
CID 101385687
5,5-dimethyl-4-methylidene-2-(trifluoromethyl)hex-1-ene
CID 137451352
2-oxo-4-(trifluoromethyl)pent-4-enoic acid
CID 139596705
3,3,3-trifluoro-2-(fluoromethyl)prop-1-ene
CID 20793151
4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile
CID 59154394
2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile
CID 12591685
2-(2,2,2-trifluoroethoxy)prop-2-enenitrile
CID 141425315
2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile
CID 139915691
2-chloro-6,6,6-trifluoro-2-methylhexanenitrile
CID 116536084
2-(chloromethyl)prop-2-enenitrile
CID 24308
3-chloro-3,3-difluoroprop-1-en-2-ol
CID 138715829
(E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile
CID 59957241

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile?
The IUPAC name of 2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile (CID 162275903) is 2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile.
What is the SMILES notation for 2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile?
The canonical SMILES for 2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile is C=C(CC(S)=C(S)C#N)C(F)(F)F.
What is the InChIKey of 2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile?
The InChIKey is WERIOZQXBGILSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NS2/c1-4(7(8,9)10)2-5(12)6(13)3-11/h12-13H,1-2H2.
What are the key properties of 2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile?
2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile has a molecular weight of 225.26 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)-5-(trifluoromethyl)hexa-2,5-dienenitrile is sourced from PubChem (CID 162275903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).