1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane

C12H22S — CID 154979168

IUPAC1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane
SMILESCSC12CCC(C(C)C)(CC1)CC2
InChIInChI=1S/C12H22S/c1-10(2)11-4-7-12(13-3,8-5-11)9-6-11/h10H,4-9H2,1-3H3
InChIKeyDWHOOLNLUAEMNH-UHFFFAOYSA-N
MW198.38 g/mol
LogP4.10
Rot. Bonds2

About 1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane

1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane (PubChem CID 154979168) has the molecular formula C12H22S and a molecular weight of 198.38 g/mol. Its IUPAC name is 1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane
PubChem CID154979168
Molecular FormulaC12H22S
Molecular Weight198.38 g/mol
Exact Mass198.14
IUPAC Name1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane
SMILESCSC12CCC(C(C)C)(CC1)CC2
InChIInChI=1S/C12H22S/c1-10(2)11-4-7-12(13-3,8-5-11)9-6-11/h10H,4-9H2,1-3H3
InChIKeyDWHOOLNLUAEMNH-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane?
The IUPAC name of 1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane (CID 154979168) is 1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane?
The canonical SMILES for 1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane is CSC12CCC(C(C)C)(CC1)CC2.
What is the InChIKey of 1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane?
The InChIKey is DWHOOLNLUAEMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-10(2)11-4-7-12(13-3,8-5-11)9-6-11/h10H,4-9H2,1-3H3.
What are the key properties of 1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane?
1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane has a molecular weight of 198.38 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-propan-2-ylbicyclo[2.2.2]octane is sourced from PubChem (CID 154979168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).