1-(methylsulfanylmethoxy)adamantane

C12H20OS — CID 14911706

IUPAC1-(methylsulfanylmethoxy)adamantane
SMILESCSCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20OS/c1-14-8-13-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3
InChIKeyYCEGMIPXGXBMND-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.29
Rot. Bonds3

About 1-(methylsulfanylmethoxy)adamantane

1-(methylsulfanylmethoxy)adamantane (PubChem CID 14911706) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 1-(methylsulfanylmethoxy)adamantane.

Molecular Properties

Compound Name1-(methylsulfanylmethoxy)adamantane
PubChem CID14911706
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name1-(methylsulfanylmethoxy)adamantane
SMILESCSCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20OS/c1-14-8-13-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3
InChIKeyYCEGMIPXGXBMND-UHFFFAOYSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfanylmethoxy)adamantane?
The IUPAC name of 1-(methylsulfanylmethoxy)adamantane (CID 14911706) is 1-(methylsulfanylmethoxy)adamantane.
What is the SMILES notation for 1-(methylsulfanylmethoxy)adamantane?
The canonical SMILES for 1-(methylsulfanylmethoxy)adamantane is CSCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(methylsulfanylmethoxy)adamantane?
The InChIKey is YCEGMIPXGXBMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-14-8-13-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3.
What are the key properties of 1-(methylsulfanylmethoxy)adamantane?
1-(methylsulfanylmethoxy)adamantane has a molecular weight of 212.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfanylmethoxy)adamantane is sourced from PubChem (CID 14911706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).