1-(methylsulfonylmethyl)adamantane

C12H20O2S — CID 58801107

IUPAC1-(methylsulfonylmethyl)adamantane
SMILESCS(=O)(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O2S/c1-15(13,14)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3
InChIKeyLZUGODSVPARHCM-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.25
Rot. Bonds2

About 1-(methylsulfonylmethyl)adamantane

1-(methylsulfonylmethyl)adamantane (PubChem CID 58801107) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 1-(methylsulfonylmethyl)adamantane.

Molecular Properties

Compound Name1-(methylsulfonylmethyl)adamantane
PubChem CID58801107
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name1-(methylsulfonylmethyl)adamantane
SMILESCS(=O)(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O2S/c1-15(13,14)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3
InChIKeyLZUGODSVPARHCM-UHFFFAOYSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfonylmethyl)adamantane?
The IUPAC name of 1-(methylsulfonylmethyl)adamantane (CID 58801107) is 1-(methylsulfonylmethyl)adamantane.
What is the SMILES notation for 1-(methylsulfonylmethyl)adamantane?
The canonical SMILES for 1-(methylsulfonylmethyl)adamantane is CS(=O)(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(methylsulfonylmethyl)adamantane?
The InChIKey is LZUGODSVPARHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-15(13,14)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3.
What are the key properties of 1-(methylsulfonylmethyl)adamantane?
1-(methylsulfonylmethyl)adamantane has a molecular weight of 228.36 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfonylmethyl)adamantane is sourced from PubChem (CID 58801107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).