2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione

C32H52N2O2S6 — CID 102046326

IUPAC2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione
SMILESCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)SC(=C2Sc3c(c(=O)[nH][nH]c3=O)S2)S1
InChIInChI=1S/C32H52N2O2S6/c1-3-5-7-9-11-13-15-17-19-21-23-37-29-30(38-24-22-20-18-16-14-12-10-8-6-4-2)42-32(41-29)31-39-25-26(40-31)28(36)34-33-27(25)35/h3-24H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyLETUYSDYWRAZSK-UHFFFAOYSA-N
MW689.18 g/mol
LogP12.30
Rot. Bonds24

About 2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione

2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione (PubChem CID 102046326) has the molecular formula C32H52N2O2S6 and a molecular weight of 689.18 g/mol. Its IUPAC name is 2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

Compound Name2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione
PubChem CID102046326
Molecular FormulaC32H52N2O2S6
Molecular Weight689.18 g/mol
Exact Mass688.24
IUPAC Name2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione
SMILESCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)SC(=C2Sc3c(c(=O)[nH][nH]c3=O)S2)S1
InChIInChI=1S/C32H52N2O2S6/c1-3-5-7-9-11-13-15-17-19-21-23-37-29-30(38-24-22-20-18-16-14-12-10-8-6-4-2)42-32(41-29)31-39-25-26(40-31)28(36)34-33-27(25)35/h3-24H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyLETUYSDYWRAZSK-UHFFFAOYSA-N
XLogP12.30
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.18
LogP ≤ 512.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
CID 101155521
2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole
CID 139195535
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
2-[4,5-bis(bromomethyl)-1,3-dithiol-2-ylidene]-4,5-bis(pentylsulfanyl)-1,3-dithiole
CID 15437517
methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate
CID 15317069
2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
CID 102256588
5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[3-[[2-(1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 101356004
2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole
CID 102272090

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione?
The IUPAC name of 2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione (CID 102046326) is 2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione.
What is the SMILES notation for 2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione?
The canonical SMILES for 2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione is CCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)SC(=C2Sc3c(c(=O)[nH][nH]c3=O)S2)S1.
What is the InChIKey of 2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione?
The InChIKey is LETUYSDYWRAZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O2S6/c1-3-5-7-9-11-13-15-17-19-21-23-37-29-30(38-24-22-20-18-16-14-12-10-8-6-4-2)42-32(41-29)31-39-25-26(40-31)28(36)34-33-27(25)35/h3-24H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione?
2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione has a molecular weight of 689.18 g/mol, XLogP of 12.30, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 102046326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).