1-methyl-4-methylsulfanylbicyclo[2.2.2]octane

C10H18S — CID 567976

IUPAC1-methyl-4-methylsulfanylbicyclo[2.2.2]octane
SMILESCSC12CCC(C)(CC1)CC2
InChIInChI=1S/C10H18S/c1-9-3-6-10(11-2,7-4-9)8-5-9/h3-8H2,1-2H3
InChIKeyNFKUXWNOWDBREQ-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.46
Rot. Bonds1

About 1-methyl-4-methylsulfanylbicyclo[2.2.2]octane

1-methyl-4-methylsulfanylbicyclo[2.2.2]octane (PubChem CID 567976) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 1-methyl-4-methylsulfanylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-methylsulfanylbicyclo[2.2.2]octane
PubChem CID567976
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name1-methyl-4-methylsulfanylbicyclo[2.2.2]octane
SMILESCSC12CCC(C)(CC1)CC2
InChIInChI=1S/C10H18S/c1-9-3-6-10(11-2,7-4-9)8-5-9/h3-8H2,1-2H3
InChIKeyNFKUXWNOWDBREQ-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfanylbicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-methylsulfanylbicyclo[2.2.2]octane (CID 567976) is 1-methyl-4-methylsulfanylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-methylsulfanylbicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-methylsulfanylbicyclo[2.2.2]octane is CSC12CCC(C)(CC1)CC2.
What is the InChIKey of 1-methyl-4-methylsulfanylbicyclo[2.2.2]octane?
The InChIKey is NFKUXWNOWDBREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-9-3-6-10(11-2,7-4-9)8-5-9/h3-8H2,1-2H3.
What are the key properties of 1-methyl-4-methylsulfanylbicyclo[2.2.2]octane?
1-methyl-4-methylsulfanylbicyclo[2.2.2]octane has a molecular weight of 170.32 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfanylbicyclo[2.2.2]octane is sourced from PubChem (CID 567976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).