1,4-dioxaspiro[4.5]dec-7-ene-8-thiol

C8H12O2S — CID 141171889

IUPAC1,4-dioxaspiro[4.5]dec-7-ene-8-thiol
SMILESSC1=CCC2(CC1)OCCO2
InChIInChI=1S/C8H12O2S/c11-7-1-3-8(4-2-7)9-5-6-10-8/h1,11H,2-6H2
InChIKeyKTSIAXJLRGUMFT-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.73
Rot. Bonds

About 1,4-dioxaspiro[4.5]dec-7-ene-8-thiol

1,4-dioxaspiro[4.5]dec-7-ene-8-thiol (PubChem CID 141171889) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]dec-7-ene-8-thiol.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]dec-7-ene-8-thiol
PubChem CID141171889
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name1,4-dioxaspiro[4.5]dec-7-ene-8-thiol
SMILESSC1=CCC2(CC1)OCCO2
InChIInChI=1S/C8H12O2S/c11-7-1-3-8(4-2-7)9-5-6-10-8/h1,11H,2-6H2
InChIKeyKTSIAXJLRGUMFT-UHFFFAOYSA-N
XLogP1.73
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-dioxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 14753677
8-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-7-ene
CID 90858366
ethane;8-ethyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 144926160
8-propa-1,2-dienyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 86086253
8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 13213608
ethane;8-phenyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 91004379
1-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)piperidine
CID 11287514
8-but-3-enyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 71344896
4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzaldehyde
CID 130331777
2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-N-oxoacetamide
CID 163629049
5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2-dihydropyridine
CID 141283297
8-naphthalen-2-yl-1,4-dioxaspiro[4.5]dec-7-ene
CID 134381562

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]dec-7-ene-8-thiol?
The IUPAC name of 1,4-dioxaspiro[4.5]dec-7-ene-8-thiol (CID 141171889) is 1,4-dioxaspiro[4.5]dec-7-ene-8-thiol.
What is the SMILES notation for 1,4-dioxaspiro[4.5]dec-7-ene-8-thiol?
The canonical SMILES for 1,4-dioxaspiro[4.5]dec-7-ene-8-thiol is SC1=CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]dec-7-ene-8-thiol?
The InChIKey is KTSIAXJLRGUMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c11-7-1-3-8(4-2-7)9-5-6-10-8/h1,11H,2-6H2.
What are the key properties of 1,4-dioxaspiro[4.5]dec-7-ene-8-thiol?
1,4-dioxaspiro[4.5]dec-7-ene-8-thiol has a molecular weight of 172.25 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]dec-7-ene-8-thiol is sourced from PubChem (CID 141171889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).