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

C33H40S18 — CID 101356004

IUPAC5-[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
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(SC(=C4SC(SC)=C(SCCCSC5=C(SC)SC(=C6SC=CS6)S5)S4)S3)S2)S1
InChIInChI=1S/C33H40S18/c1-5-7-9-11-14-36-25-26(37-15-12-10-8-6-2)47-29(46-25)31-50-32-33(51-31)49-30(48-32)28-43-21(35-4)24(45-28)39-17-13-16-38-23-20(34-3)42-27(44-23)22-40-18-19-41-22/h18-19H,5-17H2,1-4H3
InChIKeyFMIRGCFRMXNQFZ-UHFFFAOYSA-N
MW1013.89 g/mol
LogP19.43
Rot. Bonds20

About 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

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 (PubChem CID 101356004) has the molecular formula C33H40S18 and a molecular weight of 1013.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID101356004
Molecular FormulaC33H40S18
Molecular Weight1013.89 g/mol
Exact Mass1011.81
IUPAC Name5-[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
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(SC(=C4SC(SC)=C(SCCCSC5=C(SC)SC(=C6SC=CS6)S5)S4)S3)S2)S1
InChIInChI=1S/C33H40S18/c1-5-7-9-11-14-36-25-26(37-15-12-10-8-6-2)47-29(46-25)31-50-32-33(51-31)49-30(48-32)28-43-21(35-4)24(45-28)39-17-13-16-38-23-20(34-3)42-27(44-23)22-40-18-19-41-22/h18-19H,5-17H2,1-4H3
InChIKeyFMIRGCFRMXNQFZ-UHFFFAOYSA-N
XLogP19.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.89
LogP ≤ 519.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
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(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole
CID 10578404
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol
CID 101347308
12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine
CID 101253027
2-[4,5-bis(bromomethyl)-1,3-dithiol-2-ylidene]-4,5-bis(pentylsulfanyl)-1,3-dithiole
CID 15437517
2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole
CID 139195535
2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
CID 102256588
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(SC(=C4SC(SC)=C(SCCCSC5=C(SC)SC(=C6SC=CS6)S5)S4)S3)S2)S1.
What is the InChIKey of 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?
The InChIKey is FMIRGCFRMXNQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40S18/c1-5-7-9-11-14-36-25-26(37-15-12-10-8-6-2)47-29(46-25)31-50-32-33(51-31)49-30(48-32)28-43-21(35-4)24(45-28)39-17-13-16-38-23-20(34-3)42-27(44-23)22-40-18-19-41-22/h18-19H,5-17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1013.89 g/mol, XLogP of 19.43, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101356004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).