(5S)-1-thiaspiro[4.4]non-3-en-9-one

C8H10OS — CID 11116273

IUPAC(5S)-1-thiaspiro[4.4]non-3-en-9-one
SMILESO=C1CCC[C@]12C=CCS2
InChIInChI=1S/C8H10OS/c9-7-3-1-4-8(7)5-2-6-10-8/h2,5H,1,3-4,6H2/t8-/m0/s1
InChIKeyKYPTUWXPZZAKDC-QMMMGPOBSA-N
MW154.23 g/mol
LogP1.78
Rot. Bonds

About (5S)-1-thiaspiro[4.4]non-3-en-9-one

(5S)-1-thiaspiro[4.4]non-3-en-9-one (PubChem CID 11116273) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is (5S)-1-thiaspiro[4.4]non-3-en-9-one.

Molecular Properties

Compound Name(5S)-1-thiaspiro[4.4]non-3-en-9-one
PubChem CID11116273
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name(5S)-1-thiaspiro[4.4]non-3-en-9-one
SMILESO=C1CCC[C@]12C=CCS2
InChIInChI=1S/C8H10OS/c9-7-3-1-4-8(7)5-2-6-10-8/h2,5H,1,3-4,6H2/t8-/m0/s1
InChIKeyKYPTUWXPZZAKDC-QMMMGPOBSA-N
XLogP1.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-thiaspiro[4.4]non-3-en-9-one?
The IUPAC name of (5S)-1-thiaspiro[4.4]non-3-en-9-one (CID 11116273) is (5S)-1-thiaspiro[4.4]non-3-en-9-one.
What is the SMILES notation for (5S)-1-thiaspiro[4.4]non-3-en-9-one?
The canonical SMILES for (5S)-1-thiaspiro[4.4]non-3-en-9-one is O=C1CCC[C@]12C=CCS2.
What is the InChIKey of (5S)-1-thiaspiro[4.4]non-3-en-9-one?
The InChIKey is KYPTUWXPZZAKDC-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H10OS/c9-7-3-1-4-8(7)5-2-6-10-8/h2,5H,1,3-4,6H2/t8-/m0/s1.
What are the key properties of (5S)-1-thiaspiro[4.4]non-3-en-9-one?
(5S)-1-thiaspiro[4.4]non-3-en-9-one has a molecular weight of 154.23 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-thiaspiro[4.4]non-3-en-9-one is sourced from PubChem (CID 11116273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).