6-thia-9-azaspiro[3.6]decan-5-one

C8H13NOS — CID 115100269

IUPAC6-thia-9-azaspiro[3.6]decan-5-one
SMILESO=C1SCCNCC12CCC2
InChIInChI=1S/C8H13NOS/c10-7-8(2-1-3-8)6-9-4-5-11-7/h9H,1-6H2
InChIKeyGAQYBXICDJXUOL-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.02
Rot. Bonds

About 6-thia-9-azaspiro[3.6]decan-5-one

6-thia-9-azaspiro[3.6]decan-5-one (PubChem CID 115100269) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 6-thia-9-azaspiro[3.6]decan-5-one.

Molecular Properties

Compound Name6-thia-9-azaspiro[3.6]decan-5-one
PubChem CID115100269
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name6-thia-9-azaspiro[3.6]decan-5-one
SMILESO=C1SCCNCC12CCC2
InChIInChI=1S/C8H13NOS/c10-7-8(2-1-3-8)6-9-4-5-11-7/h9H,1-6H2
InChIKeyGAQYBXICDJXUOL-UHFFFAOYSA-N
XLogP1.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-thiaspiro[4.4]nonan-1-one
CID 118609037
2-azaspiro[4.4]nonan-4-one
CID 21494522
6-azaspiro[3.4]octan-8-one
CID 131166798
2,8-diazaspiro[5.5]undecan-1-one
CID 45074354
2,10-diazaspiro[4.6]undecan-1-one
CID 105433866
2,9-diazaspiro[4.5]decan-1-one
CID 23135196
8,11,15,18-tetrazaspiro[5.13]nonadecan-5-one
CID 101251963
10-propan-2-yl-7,10-diazaspiro[4.6]undecan-11-one
CID 115100278
2-propan-2-yl-2,9-diazaspiro[4.5]decan-1-one
CID 45074134
6,9,13,16-tetrazaspiro[3.13]heptadecan-3-one
CID 101251967
2-propan-2-yl-2,9-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074133
9-azadispiro[2.1.25.33]decan-4-one
CID 69166169

Frequently Asked Questions

What is the IUPAC name of 6-thia-9-azaspiro[3.6]decan-5-one?
The IUPAC name of 6-thia-9-azaspiro[3.6]decan-5-one (CID 115100269) is 6-thia-9-azaspiro[3.6]decan-5-one.
What is the SMILES notation for 6-thia-9-azaspiro[3.6]decan-5-one?
The canonical SMILES for 6-thia-9-azaspiro[3.6]decan-5-one is O=C1SCCNCC12CCC2.
What is the InChIKey of 6-thia-9-azaspiro[3.6]decan-5-one?
The InChIKey is GAQYBXICDJXUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c10-7-8(2-1-3-8)6-9-4-5-11-7/h9H,1-6H2.
What are the key properties of 6-thia-9-azaspiro[3.6]decan-5-one?
6-thia-9-azaspiro[3.6]decan-5-one has a molecular weight of 171.26 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-9-azaspiro[3.6]decan-5-one is sourced from PubChem (CID 115100269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).