1,3-dimethyl-5-methylsulfanyladamantane

C13H22S — CID 123993452

IUPAC1,3-dimethyl-5-methylsulfanyladamantane
SMILESCSC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C13H22S/c1-11-4-10-5-12(2,7-11)9-13(6-10,8-11)14-3/h10H,4-9H2,1-3H3
InChIKeyJWNDDLIIILKWMY-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.10
Rot. Bonds1

About 1,3-dimethyl-5-methylsulfanyladamantane

1,3-dimethyl-5-methylsulfanyladamantane (PubChem CID 123993452) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 1,3-dimethyl-5-methylsulfanyladamantane.

Molecular Properties

Compound Name1,3-dimethyl-5-methylsulfanyladamantane
PubChem CID123993452
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name1,3-dimethyl-5-methylsulfanyladamantane
SMILESCSC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C13H22S/c1-11-4-10-5-12(2,7-11)9-13(6-10,8-11)14-3/h10H,4-9H2,1-3H3
InChIKeyJWNDDLIIILKWMY-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(Methylthio)adamantane
CID 12386069
1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
Methyl adamantyl sulfide
CID 12011607
1-Methylsulfinyladamantane
CID 58341636
1-Methyladamantane-2-thione
CID 85978393
1-(2-Methylsulfanylethynyl)adamantane
CID 86072833
Adamantylethynyl sulfide
CID 129744577
1,3,5-Trimethyl-2-thiaadamantane
CID 129773269
1,5-Dimethyl-2-thiaadamantane
CID 129773363
(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane
CID 134927825
1-(2-Hexylsulfanylethynyl)adamantane
CID 135086082
1-(2,2-Difluoro-2-methylsulfanylethyl)adamantane
CID 11831732

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-methylsulfanyladamantane?
The IUPAC name of 1,3-dimethyl-5-methylsulfanyladamantane (CID 123993452) is 1,3-dimethyl-5-methylsulfanyladamantane.
What is the SMILES notation for 1,3-dimethyl-5-methylsulfanyladamantane?
The canonical SMILES for 1,3-dimethyl-5-methylsulfanyladamantane is CSC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1,3-dimethyl-5-methylsulfanyladamantane?
The InChIKey is JWNDDLIIILKWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-11-4-10-5-12(2,7-11)9-13(6-10,8-11)14-3/h10H,4-9H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-methylsulfanyladamantane?
1,3-dimethyl-5-methylsulfanyladamantane has a molecular weight of 210.39 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-methylsulfanyladamantane is sourced from PubChem (CID 123993452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).