1-oxaspiro[4.5]decane-4-thiol

C9H16OS — CID 12674046

IUPAC1-oxaspiro[4.5]decane-4-thiol
SMILESSC1CCOC12CCCCC2
InChIInChI=1S/C9H16OS/c11-8-4-7-10-9(8)5-2-1-3-6-9/h8,11H,1-7H2
InChIKeyQQKVZKUIOULMFE-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.41
Rot. Bonds

About 1-oxaspiro[4.5]decane-4-thiol

1-oxaspiro[4.5]decane-4-thiol (PubChem CID 12674046) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 1-oxaspiro[4.5]decane-4-thiol.

Molecular Properties

Compound Name1-oxaspiro[4.5]decane-4-thiol
PubChem CID12674046
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name1-oxaspiro[4.5]decane-4-thiol
SMILESSC1CCOC12CCCCC2
InChIInChI=1S/C9H16OS/c11-8-4-7-10-9(8)5-2-1-3-6-9/h8,11H,1-7H2
InChIKeyQQKVZKUIOULMFE-UHFFFAOYSA-N
XLogP2.41
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxaspiro[4.5]decane-4-thiol?
The IUPAC name of 1-oxaspiro[4.5]decane-4-thiol (CID 12674046) is 1-oxaspiro[4.5]decane-4-thiol.
What is the SMILES notation for 1-oxaspiro[4.5]decane-4-thiol?
The canonical SMILES for 1-oxaspiro[4.5]decane-4-thiol is SC1CCOC12CCCCC2.
What is the InChIKey of 1-oxaspiro[4.5]decane-4-thiol?
The InChIKey is QQKVZKUIOULMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c11-8-4-7-10-9(8)5-2-1-3-6-9/h8,11H,1-7H2.
What are the key properties of 1-oxaspiro[4.5]decane-4-thiol?
1-oxaspiro[4.5]decane-4-thiol has a molecular weight of 172.29 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[4.5]decane-4-thiol is sourced from PubChem (CID 12674046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).