7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one

C9H14O2S — CID 139347697

IUPAC7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one
SMILESCC1CCCC2(C1)OC(=O)CS2
InChIInChI=1S/C9H14O2S/c1-7-3-2-4-9(5-7)11-8(10)6-12-9/h7H,2-6H2,1H3
InChIKeyUPXNXHMARQBBLG-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.18
Rot. Bonds

About 7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one

7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one (PubChem CID 139347697) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one
PubChem CID139347697
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one
SMILESCC1CCCC2(C1)OC(=O)CS2
InChIInChI=1S/C9H14O2S/c1-7-3-2-4-9(5-7)11-8(10)6-12-9/h7H,2-6H2,1H3
InChIKeyUPXNXHMARQBBLG-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
The IUPAC name of 7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one (CID 139347697) is 7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one.
What is the SMILES notation for 7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
The canonical SMILES for 7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one is CC1CCCC2(C1)OC(=O)CS2.
What is the InChIKey of 7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
The InChIKey is UPXNXHMARQBBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-7-3-2-4-9(5-7)11-8(10)6-12-9/h7H,2-6H2,1H3.
What are the key properties of 7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one has a molecular weight of 186.28 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one is sourced from PubChem (CID 139347697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).