1-(2-methylsulfanylethynyl)adamantane

C13H18S — CID 86072833

IUPAC1-(2-methylsulfanylethynyl)adamantane
SMILESCSC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18S/c1-14-3-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,4-9H2,1H3
InChIKeyOXNAJJUTKRVJNA-UHFFFAOYSA-N
MW206.35 g/mol
LogP3.53
Rot. Bonds

About 1-(2-methylsulfanylethynyl)adamantane

1-(2-methylsulfanylethynyl)adamantane (PubChem CID 86072833) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is 1-(2-methylsulfanylethynyl)adamantane.

Molecular Properties

Compound Name1-(2-methylsulfanylethynyl)adamantane
PubChem CID86072833
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name1-(2-methylsulfanylethynyl)adamantane
SMILESCSC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18S/c1-14-3-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,4-9H2,1H3
InChIKeyOXNAJJUTKRVJNA-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Oct-1-ynyladamantane
CID 15274347
1-Ethynyl-3,5-dimethyladamantane
CID 599346
1-Hex-1-ynyladamantane
CID 85853506
1-Methyladamantane-2-thione
CID 85978393
Potassium 2-(1-adamantyl)ethynethiolate
CID 129740841
1-(2-Hexylsulfanylethynyl)adamantane
CID 135086082
Tricyclo(3.3.1.13,7)decane, 1-(3,3-dimethyl-1-butynyl)-
CID 145391
1-(1-Adamantyl)-2,2-dimethylpropane-1-thione
CID 11770477
1-(2-Methylbut-3-yn-1-yl)adamantane
CID 12770396
1,3-Bis(prop-1-ynyl)adamantane
CID 13594770
1-Prop-1-ynyladamantane
CID 14362193
1-But-1-ynyladamantane
CID 14362195

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethynyl)adamantane?
The IUPAC name of 1-(2-methylsulfanylethynyl)adamantane (CID 86072833) is 1-(2-methylsulfanylethynyl)adamantane.
What is the SMILES notation for 1-(2-methylsulfanylethynyl)adamantane?
The canonical SMILES for 1-(2-methylsulfanylethynyl)adamantane is CSC#CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2-methylsulfanylethynyl)adamantane?
The InChIKey is OXNAJJUTKRVJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-14-3-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,4-9H2,1H3.
What are the key properties of 1-(2-methylsulfanylethynyl)adamantane?
1-(2-methylsulfanylethynyl)adamantane has a molecular weight of 206.35 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethynyl)adamantane is sourced from PubChem (CID 86072833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).