3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one

C10H16O3S — CID 163542576

IUPAC3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one
SMILESCC1S(=O)CCC12CC(C)(C)C(=O)O2
InChIInChI=1S/C10H16O3S/c1-7-10(4-5-14(7)12)6-9(2,3)8(11)13-10/h7H,4-6H2,1-3H3
InChIKeyFCISINJTCPWWLF-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.24
Rot. Bonds

About 3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one

3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one (PubChem CID 163542576) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one
PubChem CID163542576
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one
SMILESCC1S(=O)CCC12CC(C)(C)C(=O)O2
InChIInChI=1S/C10H16O3S/c1-7-10(4-5-14(7)12)6-9(2,3)8(11)13-10/h7H,4-6H2,1-3H3
InChIKeyFCISINJTCPWWLF-UHFFFAOYSA-N
XLogP1.24
TPSA43.37 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 ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 1-(acetylsulfanylmethyl)cyclopentane-1-carboxylate
CID 10355175
3-Ethyl-3-methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one
CID 144423695
3,3-Dimethyl-8-oxo-1-oxa-8lambda4-thiaspiro[4.5]decan-2-one
CID 144423715
Tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate
CID 168954771
8-Methyl-2-oxa-7-thiaspiro[4.4]nonane-1,3-dione
CID 79941886
1-Oxa-7-thiaspiro[4.4]nonan-2-one
CID 103439747
7,7-Dioxo-1-oxa-7lambda6-thiaspiro[4.4]nonan-2-one
CID 103439763
Methyl 2-[1-[(2,2,5,5-tetramethyloxolan-3-yl)sulfinylmethyl]cyclopropyl]acetate
CID 107777921
6-Methyl-1-oxa-7-thiaspiro[4.4]nonan-2-one
CID 108425277

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one?
The IUPAC name of 3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one (CID 163542576) is 3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one.
What is the SMILES notation for 3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one?
The canonical SMILES for 3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one is CC1S(=O)CCC12CC(C)(C)C(=O)O2.
What is the InChIKey of 3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one?
The InChIKey is FCISINJTCPWWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-7-10(4-5-14(7)12)6-9(2,3)8(11)13-10/h7H,4-6H2,1-3H3.
What are the key properties of 3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one?
3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one has a molecular weight of 216.30 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-7-oxo-1-oxa-7λ4-thiaspiro[4.4]nonan-2-one is sourced from PubChem (CID 163542576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).