8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one

C11H16OS2 — CID 15437731

IUPAC8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one
SMILESCSCC12CSCC(C1)C(C)=CC2=O
InChIInChI=1S/C11H16OS2/c1-8-3-10(12)11(6-13-2)4-9(8)5-14-7-11/h3,9H,4-7H2,1-2H3
InChIKeySLSUKCXXFCZYMJ-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.62
Rot. Bonds2

About 8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one

8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one (PubChem CID 15437731) has the molecular formula C11H16OS2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one.

Molecular Properties

Compound Name8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one
PubChem CID15437731
Molecular FormulaC11H16OS2
Molecular Weight228.38 g/mol
Exact Mass228.06
IUPAC Name8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one
SMILESCSCC12CSCC(C1)C(C)=CC2=O
InChIInChI=1S/C11H16OS2/c1-8-3-10(12)11(6-13-2)4-9(8)5-14-7-11/h3,9H,4-7H2,1-2H3
InChIKeySLSUKCXXFCZYMJ-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one?
The IUPAC name of 8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one (CID 15437731) is 8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one.
What is the SMILES notation for 8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one?
The canonical SMILES for 8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one is CSCC12CSCC(C1)C(C)=CC2=O.
What is the InChIKey of 8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one?
The InChIKey is SLSUKCXXFCZYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS2/c1-8-3-10(12)11(6-13-2)4-9(8)5-14-7-11/h3,9H,4-7H2,1-2H3.
What are the key properties of 8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one?
8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one has a molecular weight of 228.38 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-(methylsulfanylmethyl)-3-thiabicyclo[3.3.1]non-7-en-6-one is sourced from PubChem (CID 15437731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).