2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole

C30H38S12 — CID 102256588

IUPAC2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
SMILESCCCCSC1=C(SCCCC)SC(=C2Sc3cc4c(cc3S2)SC(=C2SC(SCCCC)=C(SCCCC)S2)S4)S1
InChIInChI=1S/C30H38S12/c1-5-9-13-31-23-24(32-14-10-6-2)40-29(39-23)27-35-19-17-21-22(18-20(19)36-27)38-28(37-21)30-41-25(33-15-11-7-3)26(42-30)34-16-12-8-4/h17-18H,5-16H2,1-4H3
InChIKeyNZHNYGMOZIUXHP-UHFFFAOYSA-N
MW783.44 g/mol
LogP15.68
Rot. Bonds16

About 2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole

2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole (PubChem CID 102256588) has the molecular formula C30H38S12 and a molecular weight of 783.44 g/mol. Its IUPAC name is 2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole.

Molecular Properties

Compound Name2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
PubChem CID102256588
Molecular FormulaC30H38S12
Molecular Weight783.44 g/mol
Exact Mass781.96
IUPAC Name2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
SMILESCCCCSC1=C(SCCCC)SC(=C2Sc3cc4c(cc3S2)SC(=C2SC(SCCCC)=C(SCCCC)S2)S4)S1
InChIInChI=1S/C30H38S12/c1-5-9-13-31-23-24(32-14-10-6-2)40-29(39-23)27-35-19-17-21-22(18-20(19)36-27)38-28(37-21)30-41-25(33-15-11-7-3)26(42-30)34-16-12-8-4/h17-18H,5-16H2,1-4H3
InChIKeyNZHNYGMOZIUXHP-UHFFFAOYSA-N
XLogP15.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.44
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene
CID 101240465
2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole
CID 71441128
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(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
(2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
CID 11125053
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
CID 101155521
2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole
CID 11767241
2-[4,5-bis(bromomethyl)-1,3-dithiol-2-ylidene]-4,5-bis(pentylsulfanyl)-1,3-dithiole
CID 15437517
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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole?
The IUPAC name of 2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole (CID 102256588) is 2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole.
What is the SMILES notation for 2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole?
The canonical SMILES for 2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole is CCCCSC1=C(SCCCC)SC(=C2Sc3cc4c(cc3S2)SC(=C2SC(SCCCC)=C(SCCCC)S2)S4)S1.
What is the InChIKey of 2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole?
The InChIKey is NZHNYGMOZIUXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38S12/c1-5-9-13-31-23-24(32-14-10-6-2)40-29(39-23)27-35-19-17-21-22(18-20(19)36-27)38-28(37-21)30-41-25(33-15-11-7-3)26(42-30)34-16-12-8-4/h17-18H,5-16H2,1-4H3.
What are the key properties of 2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole?
2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole has a molecular weight of 783.44 g/mol, XLogP of 15.68, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole is sourced from PubChem (CID 102256588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).