2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole

C16H22Cl2S8 — CID 10578404

IUPAC2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole
SMILESCSC1=C(SC)SC(=C2SC(SCCCCCl)=C(SCCCCCl)S2)S1
InChIInChI=1S/C16H22Cl2S8/c1-19-11-12(20-2)24-15(23-11)16-25-13(21-9-5-3-7-17)14(26-16)22-10-6-4-8-18/h3-10H2,1-2H3
InChIKeySMKPDGGBTJGLJM-UHFFFAOYSA-N
MW541.79 g/mol
LogP9.56
Rot. Bonds12

About 2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole

2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole (PubChem CID 10578404) has the molecular formula C16H22Cl2S8 and a molecular weight of 541.79 g/mol. Its IUPAC name is 2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole.

Molecular Properties

Compound Name2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole
PubChem CID10578404
Molecular FormulaC16H22Cl2S8
Molecular Weight541.79 g/mol
Exact Mass539.89
IUPAC Name2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole
SMILESCSC1=C(SC)SC(=C2SC(SCCCCCl)=C(SCCCCCl)S2)S1
InChIInChI=1S/C16H22Cl2S8/c1-19-11-12(20-2)24-15(23-11)16-25-13(21-9-5-3-7-17)14(26-16)22-10-6-4-8-18/h3-10H2,1-2H3
InChIKeySMKPDGGBTJGLJM-UHFFFAOYSA-N
XLogP9.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.79
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole with MolForge

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Related Compounds

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
2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
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
2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
1-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]butyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
CID 10582282
3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 101192290
2-[2-[[(2E)-2-[4-[2-(2-aminoethoxy)ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethanamine
CID 15475061
2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-4,5-bis[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiole
CID 132545462
3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylphosphonic acid
CID 102264393
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
2-[4,5-bis(bromomethyl)-1,3-dithiol-2-ylidene]-4,5-bis(pentylsulfanyl)-1,3-dithiole
CID 15437517
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole?
The IUPAC name of 2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole (CID 10578404) is 2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole.
What is the SMILES notation for 2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole?
The canonical SMILES for 2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole is CSC1=C(SC)SC(=C2SC(SCCCCCl)=C(SCCCCCl)S2)S1.
What is the InChIKey of 2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole?
The InChIKey is SMKPDGGBTJGLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2S8/c1-19-11-12(20-2)24-15(23-11)16-25-13(21-9-5-3-7-17)14(26-16)22-10-6-4-8-18/h3-10H2,1-2H3.
What are the key properties of 2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole?
2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole has a molecular weight of 541.79 g/mol, XLogP of 9.56, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(4-chlorobutylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole is sourced from PubChem (CID 10578404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).