1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one

C10H16O3S — CID 102085915

IUPAC1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one
SMILESCC1CC2(C)C(=O)CC1(C)CS2(=O)=O
InChIInChI=1S/C10H16O3S/c1-7-4-10(3)8(11)5-9(7,2)6-14(10,12)13/h7H,4-6H2,1-3H3
InChIKeyNWSLMQXRTDDNLQ-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.18
Rot. Bonds

About 1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one

1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one (PubChem CID 102085915) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one.

Molecular Properties

Compound Name1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one
PubChem CID102085915
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one
SMILESCC1CC2(C)C(=O)CC1(C)CS2(=O)=O
InChIInChI=1S/C10H16O3S/c1-7-4-10(3)8(11)5-9(7,2)6-14(10,12)13/h7H,4-6H2,1-3H3
InChIKeyNWSLMQXRTDDNLQ-UHFFFAOYSA-N
XLogP1.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one?
The IUPAC name of 1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one (CID 102085915) is 1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one.
What is the SMILES notation for 1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one?
The canonical SMILES for 1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one is CC1CC2(C)C(=O)CC1(C)CS2(=O)=O.
What is the InChIKey of 1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one?
The InChIKey is NWSLMQXRTDDNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-7-4-10(3)8(11)5-9(7,2)6-14(10,12)13/h7H,4-6H2,1-3H3.
What are the key properties of 1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one?
1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one has a molecular weight of 216.30 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8-trimethyl-2,2-dioxo-2λ6-thiabicyclo[2.2.2]octan-6-one is sourced from PubChem (CID 102085915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).