2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile

C12Cl6N4S — CID 88710403

IUPAC2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile
SMILESN#CC(Cl)=C(Cl)C(SC(=C(Cl)C#N)C(Cl)=C(Cl)C#N)=C(Cl)C#N
InChIInChI=1S/C12Cl6N4S/c13-5(1-19)9(17)11(7(15)3-21)23-12(8(16)4-22)10(18)6(14)2-20
InChIKeyVVTLURQBUHMMFN-UHFFFAOYSA-N
MW444.95 g/mol
LogP6.09
Rot. Bonds4

About 2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile

2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile (PubChem CID 88710403) has the molecular formula C12Cl6N4S and a molecular weight of 444.95 g/mol. Its IUPAC name is 2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile.

Molecular Properties

Compound Name2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile
PubChem CID88710403
Molecular FormulaC12Cl6N4S
Molecular Weight444.95 g/mol
Exact Mass441.80
IUPAC Name2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile
SMILESN#CC(Cl)=C(Cl)C(SC(=C(Cl)C#N)C(Cl)=C(Cl)C#N)=C(Cl)C#N
InChIInChI=1S/C12Cl6N4S/c13-5(1-19)9(17)11(7(15)3-21)23-12(8(16)4-22)10(18)6(14)2-20
InChIKeyVVTLURQBUHMMFN-UHFFFAOYSA-N
XLogP6.09
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-2,3-dichloroprop-2-enenitrile
CID 55290271
(Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile
CID 134987690
2-tert-butyl-3-chlorobut-2-enedinitrile
CID 139913052
2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile
CID 87519444
1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene
CID 71324461
2-[chloro(cyano)methylidene]pentanoic acid
CID 87221585
carbonyl dichloride;cyanic acid
CID 174834820
2-(chloromethyl)prop-2-enenitrile
CID 24308
3-bromo-2-chloroprop-2-enenitrile
CID 54324787
2-chloro-3-sulfanylprop-2-enenitrile
CID 173353373
[(E)-2,3,4-trichlorobut-2-enyl] thiocyanate
CID 22163000
copper;hypochlorous acid;hydrate
CID 174814635

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile?
The IUPAC name of 2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile (CID 88710403) is 2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile.
What is the SMILES notation for 2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile?
The canonical SMILES for 2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile is N#CC(Cl)=C(Cl)C(SC(=C(Cl)C#N)C(Cl)=C(Cl)C#N)=C(Cl)C#N.
What is the InChIKey of 2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile?
The InChIKey is VVTLURQBUHMMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12Cl6N4S/c13-5(1-19)9(17)11(7(15)3-21)23-12(8(16)4-22)10(18)6(14)2-20.
What are the key properties of 2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile?
2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile has a molecular weight of 444.95 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-4-(1,3,4-trichloro-1,4-dicyanobuta-1,3-dien-2-yl)sulfanylhexa-2,4-dienedinitrile is sourced from PubChem (CID 88710403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).