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

C26H42I2S4 — CID 58220483

IUPAC(2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
SMILESCCCCCCCCCCC1=C(I)S/C(=C2/SC(I)=C(CCCCCCCCCC)S2)S1
InChIInChI=1S/C26H42I2S4/c1-3-5-7-9-11-13-15-17-19-21-23(27)31-25(29-21)26-30-22(24(28)32-26)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3/b26-25+
InChIKeyAAORKSWTTRIOMU-OCEACIFDSA-N
MW736.70 g/mol
LogP13.34
Rot. Bonds18

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

(2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole (PubChem CID 58220483) has the molecular formula C26H42I2S4 and a molecular weight of 736.70 g/mol. Its IUPAC name is (2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole.

Molecular Properties

Compound Name(2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
PubChem CID58220483
Molecular FormulaC26H42I2S4
Molecular Weight736.70 g/mol
Exact Mass736.03
IUPAC Name(2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
SMILESCCCCCCCCCCC1=C(I)S/C(=C2/SC(I)=C(CCCCCCCCCC)S2)S1
InChIInChI=1S/C26H42I2S4/c1-3-5-7-9-11-13-15-17-19-21-23(27)31-25(29-21)26-30-22(24(28)32-26)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3/b26-25+
InChIKeyAAORKSWTTRIOMU-OCEACIFDSA-N
XLogP13.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.70
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-octyl-1,3-dithiol-2-ylidene]-5-octyl-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 11169184
2-[4,5-bis(dodecoxymethyl)-1,3-dithiol-2-ylidene]-4,5-bis(dodecoxymethyl)-1,3-dithiole
CID 10351007
heptane;zirconium
CID 159449678
(2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole
CID 58220484
iodomethane;octadecane
CID 174964097
2,5-dibromo-3,4-didecylthiophene
CID 59856343
2-[4,5-bis(bromomethyl)-1,3-dithiol-2-ylidene]-4,5-bis(pentylsulfanyl)-1,3-dithiole
CID 15437517
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
CID 161246447
CID 161246447
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782

Frequently Asked Questions

What is the IUPAC name of (2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole?
The IUPAC name of (2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole (CID 58220483) is (2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole.
What is the SMILES notation for (2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole?
The canonical SMILES for (2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole is CCCCCCCCCCC1=C(I)S/C(=C2/SC(I)=C(CCCCCCCCCC)S2)S1.
What is the InChIKey of (2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole?
The InChIKey is AAORKSWTTRIOMU-OCEACIFDSA-N. The full InChI is InChI=1S/C26H42I2S4/c1-3-5-7-9-11-13-15-17-19-21-23(27)31-25(29-21)26-30-22(24(28)32-26)20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3/b26-25+.
What are the key properties of (2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole?
(2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole has a molecular weight of 736.70 g/mol, XLogP of 13.34, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole is sourced from PubChem (CID 58220483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).