1-(2-octylsulfanylethynyl)adamantane

C20H32S — CID 11515016

IUPAC1-(2-octylsulfanylethynyl)adamantane
SMILESCCCCCCCCSC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32S/c1-2-3-4-5-6-7-9-21-10-8-20-14-17-11-18(15-20)13-19(12-17)16-20/h17-19H,2-7,9,11-16H2,1H3
InChIKeyDKJFTNKFSAFLOB-UHFFFAOYSA-N
MW304.54 g/mol
LogP6.26
Rot. Bonds7

About 1-(2-octylsulfanylethynyl)adamantane

1-(2-octylsulfanylethynyl)adamantane (PubChem CID 11515016) has the molecular formula C20H32S and a molecular weight of 304.54 g/mol. Its IUPAC name is 1-(2-octylsulfanylethynyl)adamantane.

Molecular Properties

Compound Name1-(2-octylsulfanylethynyl)adamantane
PubChem CID11515016
Molecular FormulaC20H32S
Molecular Weight304.54 g/mol
Exact Mass304.22
IUPAC Name1-(2-octylsulfanylethynyl)adamantane
SMILESCCCCCCCCSC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32S/c1-2-3-4-5-6-7-9-21-10-8-20-14-17-11-18(15-20)13-19(12-17)16-20/h17-19H,2-7,9,11-16H2,1H3
InChIKeyDKJFTNKFSAFLOB-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
1-(2-Methylsulfanylethynyl)adamantane
CID 86072833
1-[(E)-4-tert-butylsulfanyl-4-hexylsulfanylbut-3-en-1-ynyl]adamantane
CID 135065924
1-(2-Hexylsulfanylethynyl)adamantane
CID 135086082
1-Adamantyl(dibutyl)sulfanium
CID 59999965
1-(Propylsulfanylmethyl)adamantane
CID 70851634
[3-(3-Ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-lambda4-sulfane
CID 89382977
1-Ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane
CID 91169752
1-Methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane
CID 91249241
1,3,5-Trimethyl-7-propan-2-ylsulfanyladamantane
CID 130433908
1-(Methylsulfanylmethyl)adamantane
CID 156203651
1-(1-Adamantylmethylsulfanylmethyl)adamantane
CID 175249669

Frequently Asked Questions

What is the IUPAC name of 1-(2-octylsulfanylethynyl)adamantane?
The IUPAC name of 1-(2-octylsulfanylethynyl)adamantane (CID 11515016) is 1-(2-octylsulfanylethynyl)adamantane.
What is the SMILES notation for 1-(2-octylsulfanylethynyl)adamantane?
The canonical SMILES for 1-(2-octylsulfanylethynyl)adamantane is CCCCCCCCSC#CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2-octylsulfanylethynyl)adamantane?
The InChIKey is DKJFTNKFSAFLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32S/c1-2-3-4-5-6-7-9-21-10-8-20-14-17-11-18(15-20)13-19(12-17)16-20/h17-19H,2-7,9,11-16H2,1H3.
What are the key properties of 1-(2-octylsulfanylethynyl)adamantane?
1-(2-octylsulfanylethynyl)adamantane has a molecular weight of 304.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-octylsulfanylethynyl)adamantane is sourced from PubChem (CID 11515016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).