4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one

C12H19NOS — CID 141371344

IUPAC4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one
SMILESCC1(C)CC2SC3C(=O)NCCC3C2C1
InChIInChI=1S/C12H19NOS/c1-12(2)5-8-7-3-4-13-11(14)10(7)15-9(8)6-12/h7-10H,3-6H2,1-2H3,(H,13,14)
InChIKeyZZPCDTQBZUCPPP-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.04
Rot. Bonds

About 4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one

4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one (PubChem CID 141371344) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one.

Molecular Properties

Compound Name4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one
PubChem CID141371344
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one
SMILESCC1(C)CC2SC3C(=O)NCCC3C2C1
InChIInChI=1S/C12H19NOS/c1-12(2)5-8-7-3-4-13-11(14)10(7)15-9(8)6-12/h7-10H,3-6H2,1-2H3,(H,13,14)
InChIKeyZZPCDTQBZUCPPP-UHFFFAOYSA-N
XLogP2.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one?
The IUPAC name of 4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one (CID 141371344) is 4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one.
What is the SMILES notation for 4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one?
The canonical SMILES for 4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one is CC1(C)CC2SC3C(=O)NCCC3C2C1.
What is the InChIKey of 4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one?
The InChIKey is ZZPCDTQBZUCPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-12(2)5-8-7-3-4-13-11(14)10(7)15-9(8)6-12/h7-10H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one?
4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one has a molecular weight of 225.36 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodecan-9-one is sourced from PubChem (CID 141371344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).