8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane

C21H24O2S — CID 58592530

IUPAC8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane
SMILESc1ccc(CSCC2(c3ccccc3)CCC3(C2)OCCO3)cc1
InChIInChI=1S/C21H24O2S/c1-3-7-18(8-4-1)15-24-17-20(19-9-5-2-6-10-19)11-12-21(16-20)22-13-14-23-21/h1-10H,11-17H2
InChIKeyCTMQUWHKZPHWOL-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.78
Rot. Bonds5

About 8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane

8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane (PubChem CID 58592530) has the molecular formula C21H24O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane
PubChem CID58592530
Molecular FormulaC21H24O2S
Molecular Weight340.49 g/mol
Exact Mass340.15
IUPAC Name8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane
SMILESc1ccc(CSCC2(c3ccccc3)CCC3(C2)OCCO3)cc1
InChIInChI=1S/C21H24O2S/c1-3-7-18(8-4-1)15-24-17-20(19-9-5-2-6-10-19)11-12-21(16-20)22-13-14-23-21/h1-10H,11-17H2
InChIKeyCTMQUWHKZPHWOL-UHFFFAOYSA-N
XLogP4.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of 8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane (CID 58592530) is 8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for 8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for 8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane is c1ccc(CSCC2(c3ccccc3)CCC3(C2)OCCO3)cc1.
What is the InChIKey of 8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane?
The InChIKey is CTMQUWHKZPHWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2S/c1-3-7-18(8-4-1)15-24-17-20(19-9-5-2-6-10-19)11-12-21(16-20)22-13-14-23-21/h1-10H,11-17H2.
What are the key properties of 8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane?
8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane has a molecular weight of 340.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 58592530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).