(2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole

C14H18I2S6 — CID 11125053

IUPAC(2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
SMILESCCCCSC1=C(I)S/C(=C2/SC(I)=C(SCCCC)S2)S1
InChIInChI=1S/C14H18I2S6/c1-3-5-7-17-11-9(15)19-13(21-11)14-20-10(16)12(22-14)18-8-6-4-2/h3-8H2,1-2H3/b14-13+
InChIKeyXBNJKLFNYWIECT-BUHFOSPRSA-N
MW632.51 g/mol
LogP9.26
Rot. Bonds8

About (2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole

(2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole (PubChem CID 11125053) has the molecular formula C14H18I2S6 and a molecular weight of 632.51 g/mol. Its IUPAC name is (2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole.

Molecular Properties

Compound Name(2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
PubChem CID11125053
Molecular FormulaC14H18I2S6
Molecular Weight632.51 g/mol
Exact Mass631.78
IUPAC Name(2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
SMILESCCCCSC1=C(I)S/C(=C2/SC(I)=C(SCCCC)S2)S1
InChIInChI=1S/C14H18I2S6/c1-3-5-7-17-11-9(15)19-13(21-11)14-20-10(16)12(22-14)18-8-6-4-2/h3-8H2,1-2H3/b14-13+
InChIKeyXBNJKLFNYWIECT-BUHFOSPRSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.51
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole with MolForge

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Related Compounds

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
2,6-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(bromomethyl)-1,3-dithiol-2-ylidene]-4,5-bis(pentylsulfanyl)-1,3-dithiole
CID 15437517
2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-4-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[5-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-5-iodo-1,3-dithiole
CID 102302582
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne
CID 101172055
2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
CID 101155521
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole
CID 139195535
bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene
CID 101240465

Frequently Asked Questions

What is the IUPAC name of (2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole?
The IUPAC name of (2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole (CID 11125053) is (2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole.
What is the SMILES notation for (2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole?
The canonical SMILES for (2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole is CCCCSC1=C(I)S/C(=C2/SC(I)=C(SCCCC)S2)S1.
What is the InChIKey of (2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole?
The InChIKey is XBNJKLFNYWIECT-BUHFOSPRSA-N. The full InChI is InChI=1S/C14H18I2S6/c1-3-5-7-17-11-9(15)19-13(21-11)14-20-10(16)12(22-14)18-8-6-4-2/h3-8H2,1-2H3/b14-13+.
What are the key properties of (2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole?
(2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole has a molecular weight of 632.51 g/mol, XLogP of 9.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole is sourced from PubChem (CID 11125053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).