1-(1-octylsulfanylethenyl)adamantane

C20H34S — CID 11507796

IUPAC1-(1-octylsulfanylethenyl)adamantane
SMILESC=C(SCCCCCCCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H34S/c1-3-4-5-6-7-8-9-21-16(2)20-13-17-10-18(14-20)12-19(11-17)15-20/h17-19H,2-15H2,1H3
InChIKeyPLNHJKABUCBBGF-UHFFFAOYSA-N
MW306.56 g/mol
LogP6.81
Rot. Bonds9

About 1-(1-octylsulfanylethenyl)adamantane

1-(1-octylsulfanylethenyl)adamantane (PubChem CID 11507796) has the molecular formula C20H34S and a molecular weight of 306.56 g/mol. Its IUPAC name is 1-(1-octylsulfanylethenyl)adamantane.

Molecular Properties

Compound Name1-(1-octylsulfanylethenyl)adamantane
PubChem CID11507796
Molecular FormulaC20H34S
Molecular Weight306.56 g/mol
Exact Mass306.24
IUPAC Name1-(1-octylsulfanylethenyl)adamantane
SMILESC=C(SCCCCCCCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H34S/c1-3-4-5-6-7-8-9-21-16(2)20-13-17-10-18(14-20)12-19(11-17)15-20/h17-19H,2-15H2,1H3
InChIKeyPLNHJKABUCBBGF-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.56
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
2-(1-Adamantyl)methylene-4-(1-adamantyl)-[1,3]dithiol
CID 85029586
4-(1-Adamantyl)-2-methylsulfanyl-1,3-dithiolium iodide
CID 129741243
(1S,6R)-6-but-3-enyl-2-(4-cyclohexylbuta-2,3-dien-2-yl)-3-(3,4-dimethyl-3-propylhexan-2-yl)-5-ethyl-3-(ethylsulfanylmethyl)-1-methylbicyclo[2.2.2]octane
CID 137381124
Ethane;1-(4-methylcyclohexyl)sulfanyl-4-methylidenecyclohexane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane
CID 141766326
(2Z)-4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole
CID 9517732
(5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane
CID 10776228
1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane
CID 15352066
2-(1-Adamantyl)-3-tert-butyl-1-methylthiiren-1-ium
CID 16709087

Frequently Asked Questions

What is the IUPAC name of 1-(1-octylsulfanylethenyl)adamantane?
The IUPAC name of 1-(1-octylsulfanylethenyl)adamantane (CID 11507796) is 1-(1-octylsulfanylethenyl)adamantane.
What is the SMILES notation for 1-(1-octylsulfanylethenyl)adamantane?
The canonical SMILES for 1-(1-octylsulfanylethenyl)adamantane is C=C(SCCCCCCCC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-octylsulfanylethenyl)adamantane?
The InChIKey is PLNHJKABUCBBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34S/c1-3-4-5-6-7-8-9-21-16(2)20-13-17-10-18(14-20)12-19(11-17)15-20/h17-19H,2-15H2,1H3.
What are the key properties of 1-(1-octylsulfanylethenyl)adamantane?
1-(1-octylsulfanylethenyl)adamantane has a molecular weight of 306.56 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-octylsulfanylethenyl)adamantane is sourced from PubChem (CID 11507796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).