4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole

C24H32S2 — CID 85029586

IUPAC4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole
SMILESC(=C1SC=C(C23CC4CC(CC(C4)C2)C3)S1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32S2/c1-15-2-17-3-16(1)8-23(7-15,9-17)13-22-25-14-21(26-22)24-10-18-4-19(11-24)6-20(5-18)12-24/h13-20H,1-12H2
InChIKeyMEZVQRPWPWXKHQ-UHFFFAOYSA-N
MW384.65 g/mol
LogP7.58
Rot. Bonds2

About 4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole

4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole (PubChem CID 85029586) has the molecular formula C24H32S2 and a molecular weight of 384.65 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole.

Molecular Properties

Compound Name4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole
PubChem CID85029586
Molecular FormulaC24H32S2
Molecular Weight384.65 g/mol
Exact Mass384.19
IUPAC Name4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole
SMILESC(=C1SC=C(C23CC4CC(CC(C4)C2)C3)S1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32S2/c1-15-2-17-3-16(1)8-23(7-15,9-17)13-22-25-14-21(26-22)24-10-18-4-19(11-24)6-20(5-18)12-24/h13-20H,1-12H2
InChIKeyMEZVQRPWPWXKHQ-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-Adamantyl)-1,3-dithiol-2-thione
CID 17141144
4-(1-Adamantyl)-2-methylsulfanyl-1,3-dithiolium iodide
CID 129741243
(2Z)-4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole
CID 9517732
1-(1-Octylsulfanylethenyl)adamantane
CID 11507796
1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane
CID 15352066

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole?
The IUPAC name of 4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole (CID 85029586) is 4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole.
What is the SMILES notation for 4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole?
The canonical SMILES for 4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole is C(=C1SC=C(C23CC4CC(CC(C4)C2)C3)S1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole?
The InChIKey is MEZVQRPWPWXKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32S2/c1-15-2-17-3-16(1)8-23(7-15,9-17)13-22-25-14-21(26-22)24-10-18-4-19(11-24)6-20(5-18)12-24/h13-20H,1-12H2.
What are the key properties of 4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole?
4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole has a molecular weight of 384.65 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole is sourced from PubChem (CID 85029586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).