4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile

C17H12N2S6 — CID 45140627

IUPAC4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile
SMILESCSC1=C(SC)SC(=C2Sc3cn(-c4ccc(C#N)cc4)cc3S2)S1
InChIInChI=1S/C17H12N2S6/c1-20-14-15(21-2)25-17(24-14)16-22-12-8-19(9-13(12)23-16)11-5-3-10(7-18)4-6-11/h3-6,8-9H,1-2H3
InChIKeyYHIXMCUWAPXORX-UHFFFAOYSA-N
MW436.70 g/mol
LogP7.01
Rot. Bonds3

About 4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile

4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile (PubChem CID 45140627) has the molecular formula C17H12N2S6 and a molecular weight of 436.70 g/mol. Its IUPAC name is 4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile
PubChem CID45140627
Molecular FormulaC17H12N2S6
Molecular Weight436.70 g/mol
Exact Mass435.93
IUPAC Name4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile
SMILESCSC1=C(SC)SC(=C2Sc3cn(-c4ccc(C#N)cc4)cc3S2)S1
InChIInChI=1S/C17H12N2S6/c1-20-14-15(21-2)25-17(24-14)16-22-12-8-19(9-13(12)23-16)11-5-3-10(7-18)4-6-11/h3-6,8-9H,1-2H3
InChIKeyYHIXMCUWAPXORX-UHFFFAOYSA-N
XLogP7.01
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile (CID 45140627) is 4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile is CSC1=C(SC)SC(=C2Sc3cn(-c4ccc(C#N)cc4)cc3S2)S1.
What is the InChIKey of 4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile?
The InChIKey is YHIXMCUWAPXORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2S6/c1-20-14-15(21-2)25-17(24-14)16-22-12-8-19(9-13(12)23-16)11-5-3-10(7-18)4-6-11/h3-6,8-9H,1-2H3.
What are the key properties of 4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile?
4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile has a molecular weight of 436.70 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile is sourced from PubChem (CID 45140627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).