2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile

C8H2Cl2N2S2 — CID 100937327

IUPAC2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(S)c(Cl)c(S)c(C#N)c1Cl
InChIInChI=1S/C8H2Cl2N2S2/c9-5-3(1-11)7(13)6(10)8(14)4(5)2-12/h13-14H
InChIKeyXVWDIYOGTSEICK-UHFFFAOYSA-N
MW261.16 g/mol
LogP3.31
Rot. Bonds

About 2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile

2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile (PubChem CID 100937327) has the molecular formula C8H2Cl2N2S2 and a molecular weight of 261.16 g/mol. Its IUPAC name is 2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile
PubChem CID100937327
Molecular FormulaC8H2Cl2N2S2
Molecular Weight261.16 g/mol
Exact Mass259.90
IUPAC Name2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(S)c(Cl)c(S)c(C#N)c1Cl
InChIInChI=1S/C8H2Cl2N2S2/c9-5-3(1-11)7(13)6(10)8(14)4(5)2-12/h13-14H
InChIKeyXVWDIYOGTSEICK-UHFFFAOYSA-N
XLogP3.31
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile (CID 100937327) is 2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile is N#Cc1c(S)c(Cl)c(S)c(C#N)c1Cl.
What is the InChIKey of 2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile?
The InChIKey is XVWDIYOGTSEICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2N2S2/c9-5-3(1-11)7(13)6(10)8(14)4(5)2-12/h13-14H.
What are the key properties of 2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile?
2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile has a molecular weight of 261.16 g/mol, XLogP of 3.31, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 100937327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).