1-(2-methylsulfonylpropyl)adamantane

C14H24O2S — CID 157095004

IUPAC1-(2-methylsulfonylpropyl)adamantane
SMILESCC(CC12CC3CC(CC(C3)C1)C2)S(C)(=O)=O
InChIInChI=1S/C14H24O2S/c1-10(17(2,15)16)6-14-7-11-3-12(8-14)5-13(4-11)9-14/h10-13H,3-9H2,1-2H3
InChIKeyCFRFSGZFVSIKAA-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.03
Rot. Bonds3

About 1-(2-methylsulfonylpropyl)adamantane

1-(2-methylsulfonylpropyl)adamantane (PubChem CID 157095004) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-(2-methylsulfonylpropyl)adamantane.

Molecular Properties

Compound Name1-(2-methylsulfonylpropyl)adamantane
PubChem CID157095004
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name1-(2-methylsulfonylpropyl)adamantane
SMILESCC(CC12CC3CC(CC(C3)C1)C2)S(C)(=O)=O
InChIInChI=1S/C14H24O2S/c1-10(17(2,15)16)6-14-7-11-3-12(8-14)5-13(4-11)9-14/h10-13H,3-9H2,1-2H3
InChIKeyCFRFSGZFVSIKAA-UHFFFAOYSA-N
XLogP3.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylpropyl)adamantane?
The IUPAC name of 1-(2-methylsulfonylpropyl)adamantane (CID 157095004) is 1-(2-methylsulfonylpropyl)adamantane.
What is the SMILES notation for 1-(2-methylsulfonylpropyl)adamantane?
The canonical SMILES for 1-(2-methylsulfonylpropyl)adamantane is CC(CC12CC3CC(CC(C3)C1)C2)S(C)(=O)=O.
What is the InChIKey of 1-(2-methylsulfonylpropyl)adamantane?
The InChIKey is CFRFSGZFVSIKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-10(17(2,15)16)6-14-7-11-3-12(8-14)5-13(4-11)9-14/h10-13H,3-9H2,1-2H3.
What are the key properties of 1-(2-methylsulfonylpropyl)adamantane?
1-(2-methylsulfonylpropyl)adamantane has a molecular weight of 256.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylpropyl)adamantane is sourced from PubChem (CID 157095004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).