3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile

C20H25Cl3N2S — CID 142717282

IUPAC3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile
SMILESCCCCCCCCCCCCSc1c(Cl)c(Cl)c(C#N)c(C#N)c1Cl
InChIInChI=1S/C20H25Cl3N2S/c1-2-3-4-5-6-7-8-9-10-11-12-26-20-18(22)16(14-25)15(13-24)17(21)19(20)23/h2-12H2,1H3
InChIKeyYGUZFADXCPSCPM-UHFFFAOYSA-N
MW431.86 g/mol
LogP8.40
Rot. Bonds12

About 3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile

3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 142717282) has the molecular formula C20H25Cl3N2S and a molecular weight of 431.86 g/mol. Its IUPAC name is 3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID142717282
Molecular FormulaC20H25Cl3N2S
Molecular Weight431.86 g/mol
Exact Mass430.08
IUPAC Name3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile
SMILESCCCCCCCCCCCCSc1c(Cl)c(Cl)c(C#N)c(C#N)c1Cl
InChIInChI=1S/C20H25Cl3N2S/c1-2-3-4-5-6-7-8-9-10-11-12-26-20-18(22)16(14-25)15(13-24)17(21)19(20)23/h2-12H2,1H3
InChIKeyYGUZFADXCPSCPM-UHFFFAOYSA-N
XLogP8.40
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.86
LogP ≤ 58.40
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'}

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Related Compounds

3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
CID 135071452
3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile
CID 70140314
4-amino-2,5-dichloro-6-propylsulfanylbenzene-1,3-dicarbonitrile
CID 71580502
3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile
CID 118496523
3,5-difluoro-4-pentylsulfanylbenzonitrile
CID 107749305
4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
CID 101039808
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
5,10-dichloro-4,9-bis(dodecylsulfanyl)-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dithione
CID 10629217
5-chloro-2-pentylsulfanylbenzonitrile
CID 107749272
3-pentylsulfanylpyrazine-2-carbonitrile
CID 103912485
6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile
CID 14914662
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile (CID 142717282) is 3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile is CCCCCCCCCCCCSc1c(Cl)c(Cl)c(C#N)c(C#N)c1Cl.
What is the InChIKey of 3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is YGUZFADXCPSCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl3N2S/c1-2-3-4-5-6-7-8-9-10-11-12-26-20-18(22)16(14-25)15(13-24)17(21)19(20)23/h2-12H2,1H3.
What are the key properties of 3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile?
3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 431.86 g/mol, XLogP of 8.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-5-dodecylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 142717282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).