2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole

C24H40S4Se — CID 14708298

IUPAC2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole
SMILESCCCCCCCCCCCCCCCCCC[Se]C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C24H40S4Se/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-22-21-27-24(28-22)23-25-18-19-26-23/h18-19,21H,2-17,20H2,1H3
InChIKeyGMDVFUVUZHBMDV-UHFFFAOYSA-N
MW535.81 g/mol
LogP10.73
Rot. Bonds18

About 2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole

2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole (PubChem CID 14708298) has the molecular formula C24H40S4Se and a molecular weight of 535.81 g/mol. Its IUPAC name is 2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole.

Molecular Properties

Compound Name2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole
PubChem CID14708298
Molecular FormulaC24H40S4Se
Molecular Weight535.81 g/mol
Exact Mass536.12
IUPAC Name2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole
SMILESCCCCCCCCCCCCCCCCCC[Se]C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C24H40S4Se/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-22-21-27-24(28-22)23-25-18-19-26-23/h18-19,21H,2-17,20H2,1H3
InChIKeyGMDVFUVUZHBMDV-UHFFFAOYSA-N
XLogP10.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.81
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole
CID 58220484
2-(1,3-dithiol-2-ylidene)-4-(4-octoxyphenyl)-1,3-dithiole
CID 54237462
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 101033119
2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole
CID 102302110
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
octadecane;titanium
CID 161312984
heptane;zirconium
CID 159449678
2-(1,3-dithiol-2-ylidene)-4-prop-1-enyl-1,3-dithiole
CID 85132613
bis(octane);silane;dihydrochloride
CID 173470119
heptane;silane;trihydrochloride
CID 173470147
1-methylselanyltridecane
CID 139266483

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole?
The IUPAC name of 2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole (CID 14708298) is 2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole.
What is the SMILES notation for 2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole?
The canonical SMILES for 2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole is CCCCCCCCCCCCCCCCCC[Se]C1=CSC(=C2SC=CS2)S1.
What is the InChIKey of 2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole?
The InChIKey is GMDVFUVUZHBMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40S4Se/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-22-21-27-24(28-22)23-25-18-19-26-23/h18-19,21H,2-17,20H2,1H3.
What are the key properties of 2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole?
2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole has a molecular weight of 535.81 g/mol, XLogP of 10.73, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole is sourced from PubChem (CID 14708298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).