10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione

C9H12O3S — CID 79956536

IUPAC10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione
SMILESCC1SCCCC12CC(=O)OC2=O
InChIInChI=1S/C9H12O3S/c1-6-9(3-2-4-13-6)5-7(10)12-8(9)11/h6H,2-5H2,1H3
InChIKeyAYSSJWDNOFZRDO-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.36
Rot. Bonds

About 10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione

10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione (PubChem CID 79956536) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione
PubChem CID79956536
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione
SMILESCC1SCCCC12CC(=O)OC2=O
InChIInChI=1S/C9H12O3S/c1-6-9(3-2-4-13-6)5-7(10)12-8(9)11/h6H,2-5H2,1H3
InChIKeyAYSSJWDNOFZRDO-UHFFFAOYSA-N
XLogP1.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione?
The IUPAC name of 10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione (CID 79956536) is 10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for 10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione?
The canonical SMILES for 10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione is CC1SCCCC12CC(=O)OC2=O.
What is the InChIKey of 10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione?
The InChIKey is AYSSJWDNOFZRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-6-9(3-2-4-13-6)5-7(10)12-8(9)11/h6H,2-5H2,1H3.
What are the key properties of 10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione?
10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione has a molecular weight of 200.26 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-2-oxa-9-thiaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 79956536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).