8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one

C11H18O4S — CID 20622030

IUPAC8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one
SMILESCC1(C)C2CCC1(CSOOO)CC(=O)C2
InChIInChI=1S/C11H18O4S/c1-10(2)8-3-4-11(10,6-9(12)5-8)7-16-15-14-13/h8,13H,3-7H2,1-2H3
InChIKeyUSACTQPMBDQFAJ-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.84
Rot. Bonds4

About 8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one

8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one (PubChem CID 20622030) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one
PubChem CID20622030
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one
SMILESCC1(C)C2CCC1(CSOOO)CC(=O)C2
InChIInChI=1S/C11H18O4S/c1-10(2)8-3-4-11(10,6-9(12)5-8)7-16-15-14-13/h8,13H,3-7H2,1-2H3
InChIKeyUSACTQPMBDQFAJ-UHFFFAOYSA-N
XLogP2.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one?
The IUPAC name of 8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one (CID 20622030) is 8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one is CC1(C)C2CCC1(CSOOO)CC(=O)C2.
What is the InChIKey of 8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one?
The InChIKey is USACTQPMBDQFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-10(2)8-3-4-11(10,6-9(12)5-8)7-16-15-14-13/h8,13H,3-7H2,1-2H3.
What are the key properties of 8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one?
8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one has a molecular weight of 246.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 20622030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).