2-thiaspiro[4.4]nonan-1-one

C8H12OS — CID 118609037

IUPAC2-thiaspiro[4.4]nonan-1-one
SMILESO=C1SCCC12CCCC2
InChIInChI=1S/C8H12OS/c9-7-8(5-6-10-7)3-1-2-4-8/h1-6H2
InChIKeyCPLJQBVWTIRFSN-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.21
Rot. Bonds

About 2-thiaspiro[4.4]nonan-1-one

2-thiaspiro[4.4]nonan-1-one (PubChem CID 118609037) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-thiaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name2-thiaspiro[4.4]nonan-1-one
PubChem CID118609037
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2-thiaspiro[4.4]nonan-1-one
SMILESO=C1SCCC12CCCC2
InChIInChI=1S/C8H12OS/c9-7-8(5-6-10-7)3-1-2-4-8/h1-6H2
InChIKeyCPLJQBVWTIRFSN-UHFFFAOYSA-N
XLogP2.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-Thiaspiro[4.4]nonan-6-one
CID 10931689
2(3H)-Thiophenone, 3-butyldihydro-
CID 12289500
1-Cyclopentyl-2-(thiolan-1-ium-1-yl)ethanone
CID 88008725
S-(2,2-dimethylpropyl) 1-methylcyclopentane-1-carbothioate
CID 117882569
(5R)-1-thiaspiro[4.4]nonan-9-one
CID 12994258
(5S)-1-thiaspiro[4.4]nonan-9-one
CID 14923420
CID 52937388
CID 52937388
(1-Ethylcyclopentyl)-(thiolan-2-yl)methanone
CID 80258386
(1-Methylcyclopentyl)-(thiolan-2-yl)methanone
CID 80258489
[1-(2-Methylpropyl)cyclopentyl]-(thiolan-2-yl)methanone
CID 80258490
(1-Ethylcyclopentyl)-(2-methylthiolan-2-yl)methanone
CID 81450828
[1-(2-Methylpropyl)cyclopentyl]-(2-methylthiolan-2-yl)methanone
CID 81451007

Frequently Asked Questions

What is the IUPAC name of 2-thiaspiro[4.4]nonan-1-one?
The IUPAC name of 2-thiaspiro[4.4]nonan-1-one (CID 118609037) is 2-thiaspiro[4.4]nonan-1-one.
What is the SMILES notation for 2-thiaspiro[4.4]nonan-1-one?
The canonical SMILES for 2-thiaspiro[4.4]nonan-1-one is O=C1SCCC12CCCC2.
What is the InChIKey of 2-thiaspiro[4.4]nonan-1-one?
The InChIKey is CPLJQBVWTIRFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c9-7-8(5-6-10-7)3-1-2-4-8/h1-6H2.
What are the key properties of 2-thiaspiro[4.4]nonan-1-one?
2-thiaspiro[4.4]nonan-1-one has a molecular weight of 156.25 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiaspiro[4.4]nonan-1-one is sourced from PubChem (CID 118609037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).