2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole

C22H20S4 — CID 102302110

IUPAC2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole
SMILESC#Cc1cc(CCCCCC)ccc1C#CC1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C22H20S4/c1-3-5-6-7-8-17-9-10-19(18(4-2)15-17)11-12-20-16-25-22(26-20)21-23-13-14-24-21/h2,9-10,13-16H,3,5-8H2,1H3
InChIKeyOUASJDPMTMUNNS-UHFFFAOYSA-N
MW412.67 g/mol
LogP7.54
Rot. Bonds5

About 2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole

2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole (PubChem CID 102302110) has the molecular formula C22H20S4 and a molecular weight of 412.67 g/mol. Its IUPAC name is 2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole.

Molecular Properties

Compound Name2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole
PubChem CID102302110
Molecular FormulaC22H20S4
Molecular Weight412.67 g/mol
Exact Mass412.04
IUPAC Name2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole
SMILESC#Cc1cc(CCCCCC)ccc1C#CC1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C22H20S4/c1-3-5-6-7-8-17-9-10-19(18(4-2)15-17)11-12-20-16-25-22(26-20)21-23-13-14-24-21/h2,9-10,13-16H,3,5-8H2,1H3
InChIKeyOUASJDPMTMUNNS-UHFFFAOYSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene
CID 101431383
1,2-diethynyl-4,5-dioctylbenzene
CID 102129022
1,2-diethynyl-4,5-dihexylbenzene
CID 10469738
1-decyl-4-hept-6-ynylbenzene
CID 91331883
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
(2E)-4-octyl-2-(4-octyl-1,3-dithiol-2-ylidene)-1,3-dithiole
CID 58220484
1,2-dimethyl-4-octylbenzene
CID 14044616
4-hexyl-2-methylbenzenethiol
CID 139814774
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
CID 59957588
CID 59957588
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
2-[5-decyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane
CID 11489252

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole?
The IUPAC name of 2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole (CID 102302110) is 2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole.
What is the SMILES notation for 2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole?
The canonical SMILES for 2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole is C#Cc1cc(CCCCCC)ccc1C#CC1=CSC(=C2SC=CS2)S1.
What is the InChIKey of 2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole?
The InChIKey is OUASJDPMTMUNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20S4/c1-3-5-6-7-8-17-9-10-19(18(4-2)15-17)11-12-20-16-25-22(26-20)21-23-13-14-24-21/h2,9-10,13-16H,3,5-8H2,1H3.
What are the key properties of 2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole?
2-(1,3-dithiol-2-ylidene)-4-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole has a molecular weight of 412.67 g/mol, XLogP of 7.54, 5 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-[2-(2-ethynyl-4-hexylphenyl)ethynyl]-1,3-dithiole is sourced from PubChem (CID 102302110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).