(2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole

C22H36S4 — CID 58220484

IUPAC(2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole
SMILESCCCCCCCCC1=CS/C(=C2/SC=C(CCCCCCCC)S2)S1
InChIInChI=1S/C22H36S4/c1-3-5-7-9-11-13-15-19-17-23-21(25-19)22-24-18-20(26-22)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b22-21+
InChIKeyPWIYWVOFHIATSW-QURGRASLSA-N
MW428.80 g/mol
LogP10.26
Rot. Bonds14

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

(2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole (PubChem CID 58220484) has the molecular formula C22H36S4 and a molecular weight of 428.80 g/mol. Its IUPAC name is (2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole.

Molecular Properties

Compound Name(2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole
PubChem CID58220484
Molecular FormulaC22H36S4
Molecular Weight428.80 g/mol
Exact Mass428.17
IUPAC Name(2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole
SMILESCCCCCCCCC1=CS/C(=C2/SC=C(CCCCCCCC)S2)S1
InChIInChI=1S/C22H36S4/c1-3-5-7-9-11-13-15-19-17-23-21(25-19)22-24-18-20(26-22)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b22-21+
InChIKeyPWIYWVOFHIATSW-QURGRASLSA-N
XLogP10.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.80
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole with MolForge

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Launch Full Analysis

Related Compounds

2-hexyl-4H-1,4-thiazine
CID 173177012
2-(1,3-dithiol-2-ylidene)-4-octadecylselanyl-1,3-dithiole
CID 14708298
heptane;zirconium
CID 159449678
1-dodecylcyclopropene
CID 22621656
1-tridecylcyclopropene
CID 22621692
3-methyl-4-octylthiophene
CID 22052993
1,2-diheptylcyclopropene
CID 557048
3,4-didecylthiophene
CID 21200004
2,5-diheptylthiophene
CID 607114
bis(5-octadecylfuran-2-yl)iodanium
CID 139729189
(2E)-4-decyl-2-(4-decyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
CID 58220483
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723

Frequently Asked Questions

What is the IUPAC name of (2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole?
The IUPAC name of (2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole (CID 58220484) is (2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole.
What is the SMILES notation for (2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole?
The canonical SMILES for (2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole is CCCCCCCCC1=CS/C(=C2/SC=C(CCCCCCCC)S2)S1.
What is the InChIKey of (2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole?
The InChIKey is PWIYWVOFHIATSW-QURGRASLSA-N. The full InChI is InChI=1S/C22H36S4/c1-3-5-7-9-11-13-15-19-17-23-21(25-19)22-24-18-20(26-22)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b22-21+.
What are the key properties of (2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole?
(2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole has a molecular weight of 428.80 g/mol, XLogP of 10.26, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole is sourced from PubChem (CID 58220484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).