1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane

C23H34S — CID 15352066

IUPAC1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane
SMILESCS/C(=C\C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34S/c1-24-21(23-11-18-5-19(12-23)7-20(6-18)13-23)14-22-8-15-2-16(9-22)4-17(3-15)10-22/h14-20H,2-13H2,1H3/b21-14-
InChIKeySHEXQEAFUAUTIE-STZFKDTASA-N
MW342.59 g/mol
LogP6.67
Rot. Bonds3

About 1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane

1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane (PubChem CID 15352066) has the molecular formula C23H34S and a molecular weight of 342.59 g/mol. Its IUPAC name is 1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane.

Molecular Properties

Compound Name1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane
PubChem CID15352066
Molecular FormulaC23H34S
Molecular Weight342.59 g/mol
Exact Mass342.24
IUPAC Name1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane
SMILESCS/C(=C\C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34S/c1-24-21(23-11-18-5-19(12-23)7-20(6-18)13-23)14-22-8-15-2-16(9-22)4-17(3-15)10-22/h14-20H,2-13H2,1H3/b21-14-
InChIKeySHEXQEAFUAUTIE-STZFKDTASA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1-Adamantyl)methylene-4-(1-adamantyl)-[1,3]dithiol
CID 85029586
1-[(6E)-4,4-dimethyl-2-[(E)-3-methylbut-1-enyl]-6-(3-methylbut-2-enylidene)cyclohexen-1-yl]sulfanyladamantane
CID 170941451
(2Z)-4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole
CID 9517732
1-(1-Octylsulfanylethenyl)adamantane
CID 11507796
(E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol
CID 15352068
2-(1-Adamantyl)-3-tert-butyl-1-methylthiiren-1-ium
CID 16709087
(Z)-1,2-bis(1-adamantyl)ethenethiol
CID 101759479
1-[(E)-2-(1-adamantyl)-1-[[(Z)-1,2-bis(1-adamantyl)ethenyl]disulfanyl]ethenyl]adamantane
CID 101759480
3-(3,5-Dimethyl-1-adamantyl)-9-thiabicyclo[3.3.1]non-2-ene
CID 171974258

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane?
The IUPAC name of 1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane (CID 15352066) is 1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane.
What is the SMILES notation for 1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane?
The canonical SMILES for 1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane is CS/C(=C\C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane?
The InChIKey is SHEXQEAFUAUTIE-STZFKDTASA-N. The full InChI is InChI=1S/C23H34S/c1-24-21(23-11-18-5-19(12-23)7-20(6-18)13-23)14-22-8-15-2-16(9-22)4-17(3-15)10-22/h14-20H,2-13H2,1H3/b21-14-.
What are the key properties of 1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane?
1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane has a molecular weight of 342.59 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane is sourced from PubChem (CID 15352066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).