2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole

C18H28S6 — CID 15488141

IUPAC2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2SC=CS2)S1
InChIInChI=1S/C18H28S6/c1-3-5-7-9-11-19-16-17(20-12-10-8-6-4-2)24-18(23-16)15-21-13-14-22-15/h13-14H,3-12H2,1-2H3
InChIKeyLZSOEAGKGGCCPN-UHFFFAOYSA-N
MW436.82 g/mol
LogP9.30
Rot. Bonds12

About 2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole

2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole (PubChem CID 15488141) has the molecular formula C18H28S6 and a molecular weight of 436.82 g/mol. Its IUPAC name is 2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole.

Molecular Properties

Compound Name2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
PubChem CID15488141
Molecular FormulaC18H28S6
Molecular Weight436.82 g/mol
Exact Mass436.05
IUPAC Name2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2SC=CS2)S1
InChIInChI=1S/C18H28S6/c1-3-5-7-9-11-19-16-17(20-12-10-8-6-4-2)24-18(23-16)15-21-13-14-22-15/h13-14H,3-12H2,1-2H3
InChIKeyLZSOEAGKGGCCPN-UHFFFAOYSA-N
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(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(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
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
3-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 101253026
2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
CID 101155521

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole?
The IUPAC name of 2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole (CID 15488141) is 2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole.
What is the SMILES notation for 2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole?
The canonical SMILES for 2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole is CCCCCCSC1=C(SCCCCCC)SC(=C2SC=CS2)S1.
What is the InChIKey of 2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole?
The InChIKey is LZSOEAGKGGCCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28S6/c1-3-5-7-9-11-19-16-17(20-12-10-8-6-4-2)24-18(23-16)15-21-13-14-22-15/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole?
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole has a molecular weight of 436.82 g/mol, XLogP of 9.30, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole is sourced from PubChem (CID 15488141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).