1-thiaspiro[4.5]dec-8-en-7-one

C9H12OS — CID 54185577

IUPAC1-thiaspiro[4.5]dec-8-en-7-one
SMILESO=C1C=CCC2(CCCS2)C1
InChIInChI=1S/C9H12OS/c10-8-3-1-4-9(7-8)5-2-6-11-9/h1,3H,2,4-7H2
InChIKeyPEVWDDBVJMJMBQ-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.17
Rot. Bonds

About 1-thiaspiro[4.5]dec-8-en-7-one

1-thiaspiro[4.5]dec-8-en-7-one (PubChem CID 54185577) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 1-thiaspiro[4.5]dec-8-en-7-one.

Molecular Properties

Compound Name1-thiaspiro[4.5]dec-8-en-7-one
PubChem CID54185577
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name1-thiaspiro[4.5]dec-8-en-7-one
SMILESO=C1C=CCC2(CCCS2)C1
InChIInChI=1S/C9H12OS/c10-8-3-1-4-9(7-8)5-2-6-11-9/h1,3H,2,4-7H2
InChIKeyPEVWDDBVJMJMBQ-UHFFFAOYSA-N
XLogP2.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-thiaspiro[4.5]dec-8-en-7-one?
The IUPAC name of 1-thiaspiro[4.5]dec-8-en-7-one (CID 54185577) is 1-thiaspiro[4.5]dec-8-en-7-one.
What is the SMILES notation for 1-thiaspiro[4.5]dec-8-en-7-one?
The canonical SMILES for 1-thiaspiro[4.5]dec-8-en-7-one is O=C1C=CCC2(CCCS2)C1.
What is the InChIKey of 1-thiaspiro[4.5]dec-8-en-7-one?
The InChIKey is PEVWDDBVJMJMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c10-8-3-1-4-9(7-8)5-2-6-11-9/h1,3H,2,4-7H2.
What are the key properties of 1-thiaspiro[4.5]dec-8-en-7-one?
1-thiaspiro[4.5]dec-8-en-7-one has a molecular weight of 168.26 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiaspiro[4.5]dec-8-en-7-one is sourced from PubChem (CID 54185577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).