8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane

C15H20O2S — CID 167321807

IUPAC8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
SMILESc1ccc(SCC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C15H20O2S/c1-2-4-14(5-3-1)18-12-13-6-8-15(9-7-13)16-10-11-17-15/h1-5,13H,6-12H2
InChIKeyNLLUPIHTKPFIGW-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.71
Rot. Bonds3

About 8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane

8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 167321807) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
PubChem CID167321807
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
SMILESc1ccc(SCC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C15H20O2S/c1-2-4-14(5-3-1)18-12-13-6-8-15(9-7-13)16-10-11-17-15/h1-5,13H,6-12H2
InChIKeyNLLUPIHTKPFIGW-UHFFFAOYSA-N
XLogP3.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane (CID 167321807) is 8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane is c1ccc(SCC2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is NLLUPIHTKPFIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-2-4-14(5-3-1)18-12-13-6-8-15(9-7-13)16-10-11-17-15/h1-5,13H,6-12H2.
What are the key properties of 8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane?
8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 264.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 167321807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).