tris(1-adamantyl)-ethyl-λ4-sulfane

C32H50S — CID 118629184

IUPACtris(1-adamantyl)-ethyl-λ4-sulfane
SMILESCCS(C12CC3CC(CC(C3)C1)C2)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H50S/c1-2-33(30-12-21-3-22(13-30)5-23(4-21)14-30,31-15-24-6-25(16-31)8-26(7-24)17-31)32-18-27-9-28(19-32)11-29(10-27)20-32/h21-29H,2-20H2,1H3
InChIKeyZDZPEUCBKOWDBK-UHFFFAOYSA-N
MW466.82 g/mol
LogP8.72
Rot. Bonds4

About tris(1-adamantyl)-ethyl-λ4-sulfane

tris(1-adamantyl)-ethyl-λ4-sulfane (PubChem CID 118629184) has the molecular formula C32H50S and a molecular weight of 466.82 g/mol. Its IUPAC name is tris(1-adamantyl)-ethyl-λ4-sulfane.

Molecular Properties

Compound Nametris(1-adamantyl)-ethyl-λ4-sulfane
PubChem CID118629184
Molecular FormulaC32H50S
Molecular Weight466.82 g/mol
Exact Mass466.36
IUPAC Nametris(1-adamantyl)-ethyl-λ4-sulfane
SMILESCCS(C12CC3CC(CC(C3)C1)C2)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H50S/c1-2-33(30-12-21-3-22(13-30)5-23(4-21)14-30,31-15-24-6-25(16-31)8-26(7-24)17-31)32-18-27-9-28(19-32)11-29(10-27)20-32/h21-29H,2-20H2,1H3
InChIKeyZDZPEUCBKOWDBK-UHFFFAOYSA-N
XLogP8.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.82
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
Adamantylsulfide
CID 10913699
1-(Butylsulfanyl)adamantane
CID 14942034
1-Methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;1-methyl-4-[1-(4-methylcyclohexyl)propan-2-yl]cyclohexane;1-methyl-4-(4-methylcyclohexyl)sulfanylcyclohexane
CID 54337780
1-Cyclohexylsulfanyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexane
CID 57764737
1-(1-Adamantylsulfanylmethylsulfanyl)adamantane
CID 59872405
1-Adamantyl(dibutyl)sulfanium
CID 59999965
Trimethyl-[3-(trimethyl-lambda4-sulfanyl)-1-adamantyl]-lambda4-sulfane
CID 71189066
1-Ethylsulfanyladamantane
CID 89010401
1-[2-[2-[4-[2-[2-[3-[2-[2-(3,4-Dipropylcyclohexyl)ethylsulfanyl]ethyl]-4-propylcyclohexyl]ethylsulfanyl]ethyl]-3-propylcyclohexyl]ethylsulfanyl]ethyl]-2,4-dipropylcyclohexane
CID 126500477
1,3,5-Trimethyl-7-propan-2-ylsulfanyladamantane
CID 130433908
Dimethyl-(1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-[4-[2-(10-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]decan-4-yl]-lambda4-sulfane
CID 134527049

Frequently Asked Questions

What is the IUPAC name of tris(1-adamantyl)-ethyl-λ4-sulfane?
The IUPAC name of tris(1-adamantyl)-ethyl-λ4-sulfane (CID 118629184) is tris(1-adamantyl)-ethyl-λ4-sulfane.
What is the SMILES notation for tris(1-adamantyl)-ethyl-λ4-sulfane?
The canonical SMILES for tris(1-adamantyl)-ethyl-λ4-sulfane is CCS(C12CC3CC(CC(C3)C1)C2)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tris(1-adamantyl)-ethyl-λ4-sulfane?
The InChIKey is ZDZPEUCBKOWDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50S/c1-2-33(30-12-21-3-22(13-30)5-23(4-21)14-30,31-15-24-6-25(16-31)8-26(7-24)17-31)32-18-27-9-28(19-32)11-29(10-27)20-32/h21-29H,2-20H2,1H3.
What are the key properties of tris(1-adamantyl)-ethyl-λ4-sulfane?
tris(1-adamantyl)-ethyl-λ4-sulfane has a molecular weight of 466.82 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-adamantyl)-ethyl-λ4-sulfane is sourced from PubChem (CID 118629184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).