1-dodecylsulfanyladamantane

C22H40S — CID 11809861

IUPAC1-dodecylsulfanyladamantane
SMILESCCCCCCCCCCCCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H40S/c1-2-3-4-5-6-7-8-9-10-11-12-23-22-16-19-13-20(17-22)15-21(14-19)18-22/h19-21H,2-18H2,1H3
InChIKeyZDQANOIRIYKQHT-UHFFFAOYSA-N
MW336.63 g/mol
LogP7.61
Rot. Bonds12

About 1-dodecylsulfanyladamantane

1-dodecylsulfanyladamantane (PubChem CID 11809861) has the molecular formula C22H40S and a molecular weight of 336.63 g/mol. Its IUPAC name is 1-dodecylsulfanyladamantane.

Molecular Properties

Compound Name1-dodecylsulfanyladamantane
PubChem CID11809861
Molecular FormulaC22H40S
Molecular Weight336.63 g/mol
Exact Mass336.29
IUPAC Name1-dodecylsulfanyladamantane
SMILESCCCCCCCCCCCCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H40S/c1-2-3-4-5-6-7-8-9-10-11-12-23-22-16-19-13-20(17-22)15-21(14-19)18-22/h19-21H,2-18H2,1H3
InChIKeyZDQANOIRIYKQHT-UHFFFAOYSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.63
LogP ≤ 57.61
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

2-(Methylthio)adamantane
CID 12386069
1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
Adamantylsulfide
CID 10913699
Methyl adamantyl sulfide
CID 12011607
1-Methyl-2 thiaadamantane
CID 74407407
1-Butylsulfinyladamantane
CID 85861930
(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane
CID 134927825
1-Adamantyl-ethyl-methylsulfanium tetrafluoroborate
CID 134928996
Dimethyl(tricyclo[3.3.1.1~3,7~]decan-1-yl)sulfanium iodide
CID 24195641
1-(Butylsulfanyl)adamantane
CID 14942034
2-Butylsulfanyladamantane
CID 101801095
1-Adamantyl(dimethyl)sulfanium
CID 3913397

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanyladamantane?
The IUPAC name of 1-dodecylsulfanyladamantane (CID 11809861) is 1-dodecylsulfanyladamantane.
What is the SMILES notation for 1-dodecylsulfanyladamantane?
The canonical SMILES for 1-dodecylsulfanyladamantane is CCCCCCCCCCCCSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-dodecylsulfanyladamantane?
The InChIKey is ZDQANOIRIYKQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40S/c1-2-3-4-5-6-7-8-9-10-11-12-23-22-16-19-13-20(17-22)15-21(14-19)18-22/h19-21H,2-18H2,1H3.
What are the key properties of 1-dodecylsulfanyladamantane?
1-dodecylsulfanyladamantane has a molecular weight of 336.63 g/mol, XLogP of 7.61, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanyladamantane is sourced from PubChem (CID 11809861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).