2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C14H10N2S4 — CID 90781602

IUPAC2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCSC1=C(SC)SC(=c2ccc(=C(C#N)C#N)cc2)S1
InChIInChI=1S/C14H10N2S4/c1-17-13-14(18-2)20-12(19-13)10-5-3-9(4-6-10)11(7-15)8-16/h3-6H,1-2H3
InChIKeyWIWIGPACXVMRRU-UHFFFAOYSA-N
MW334.52 g/mol
LogP3.28
Rot. Bonds2

About 2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 90781602) has the molecular formula C14H10N2S4 and a molecular weight of 334.52 g/mol. Its IUPAC name is 2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID90781602
Molecular FormulaC14H10N2S4
Molecular Weight334.52 g/mol
Exact Mass333.97
IUPAC Name2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCSC1=C(SC)SC(=c2ccc(=C(C#N)C#N)cc2)S1
InChIInChI=1S/C14H10N2S4/c1-17-13-14(18-2)20-12(19-13)10-5-3-9(4-6-10)11(7-15)8-16/h3-6H,1-2H3
InChIKeyWIWIGPACXVMRRU-UHFFFAOYSA-N
XLogP3.28
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 90781602) is 2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is CSC1=C(SC)SC(=c2ccc(=C(C#N)C#N)cc2)S1.
What is the InChIKey of 2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is WIWIGPACXVMRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2S4/c1-17-13-14(18-2)20-12(19-13)10-5-3-9(4-6-10)11(7-15)8-16/h3-6H,1-2H3.
What are the key properties of 2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 334.52 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 90781602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).