7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile

C16H19NO2S — CID 10541459

IUPAC7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile
SMILESN#CC1(CSc2ccccc2)CCCC2(C1)OCCO2
InChIInChI=1S/C16H19NO2S/c17-12-15(13-20-14-5-2-1-3-6-14)7-4-8-16(11-15)18-9-10-19-16/h1-3,5-6H,4,7-11,13H2
InChIKeyLTXGTXIEJQROGQ-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.61
Rot. Bonds3

About 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile

7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile (PubChem CID 10541459) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile.

Molecular Properties

Compound Name7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile
PubChem CID10541459
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile
SMILESN#CC1(CSc2ccccc2)CCCC2(C1)OCCO2
InChIInChI=1S/C16H19NO2S/c17-12-15(13-20-14-5-2-1-3-6-14)7-4-8-16(11-15)18-9-10-19-16/h1-3,5-6H,4,7-11,13H2
InChIKeyLTXGTXIEJQROGQ-UHFFFAOYSA-N
XLogP3.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile?
The IUPAC name of 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile (CID 10541459) is 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile.
What is the SMILES notation for 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile?
The canonical SMILES for 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile is N#CC1(CSc2ccccc2)CCCC2(C1)OCCO2.
What is the InChIKey of 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile?
The InChIKey is LTXGTXIEJQROGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c17-12-15(13-20-14-5-2-1-3-6-14)7-4-8-16(11-15)18-9-10-19-16/h1-3,5-6H,4,7-11,13H2.
What are the key properties of 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile?
7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile has a molecular weight of 289.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile is sourced from PubChem (CID 10541459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).