5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene

C8H15O3PS — CID 23262432

IUPAC5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene
SMILESCCSP12(CC=C(C)O1)OCCO2
InChIInChI=1S/C8H15O3PS/c1-3-13-12(9-5-6-10-12)7-4-8(2)11-12/h4H,3,5-7H2,1-2H3
InChIKeySHMJCCZJBLUGSH-UHFFFAOYSA-N
MW222.25 g/mol
LogP2.93
Rot. Bonds2

About 5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene

5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene (PubChem CID 23262432) has the molecular formula C8H15O3PS and a molecular weight of 222.25 g/mol. Its IUPAC name is 5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene.

Molecular Properties

Compound Name5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene
PubChem CID23262432
Molecular FormulaC8H15O3PS
Molecular Weight222.25 g/mol
Exact Mass222.05
IUPAC Name5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene
SMILESCCSP12(CC=C(C)O1)OCCO2
InChIInChI=1S/C8H15O3PS/c1-3-13-12(9-5-6-10-12)7-4-8(2)11-12/h4H,3,5-7H2,1-2H3
InChIKeySHMJCCZJBLUGSH-UHFFFAOYSA-N
XLogP2.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene?
The IUPAC name of 5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene (CID 23262432) is 5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene.
What is the SMILES notation for 5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene?
The canonical SMILES for 5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene is CCSP12(CC=C(C)O1)OCCO2.
What is the InChIKey of 5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene?
The InChIKey is SHMJCCZJBLUGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O3PS/c1-3-13-12(9-5-6-10-12)7-4-8(2)11-12/h4H,3,5-7H2,1-2H3.
What are the key properties of 5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene?
5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene has a molecular weight of 222.25 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-7-methyl-1,4,6-trioxa-5λ5-phosphaspiro[4.4]non-7-ene is sourced from PubChem (CID 23262432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).