4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane

C21H26N2O4S4 — CID 143985189

IUPAC4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCSc1ccc(S(=O)N2CCOC23CCN(S(=O)c2ccc(S(C)=O)cc2)CC3)cc1
InChIInChI=1S/C21H26N2O4S4/c1-28-17-3-5-20(6-4-17)31(26)23-15-16-27-21(23)11-13-22(14-12-21)30(25)19-9-7-18(8-10-19)29(2)24/h3-10H,11-16H2,1-2H3
InChIKeyGJCDERPEVTXFPX-UHFFFAOYSA-N
MW498.72 g/mol
LogP3.02
Rot. Bonds6

About 4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane

4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 143985189) has the molecular formula C21H26N2O4S4 and a molecular weight of 498.72 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID143985189
Molecular FormulaC21H26N2O4S4
Molecular Weight498.72 g/mol
Exact Mass498.08
IUPAC Name4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCSc1ccc(S(=O)N2CCOC23CCN(S(=O)c2ccc(S(C)=O)cc2)CC3)cc1
InChIInChI=1S/C21H26N2O4S4/c1-28-17-3-5-20(6-4-17)31(26)23-15-16-27-21(23)11-13-22(14-12-21)30(25)19-9-7-18(8-10-19)29(2)24/h3-10H,11-16H2,1-2H3
InChIKeyGJCDERPEVTXFPX-UHFFFAOYSA-N
XLogP3.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane (CID 143985189) is 4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane is CSc1ccc(S(=O)N2CCOC23CCN(S(=O)c2ccc(S(C)=O)cc2)CC3)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is GJCDERPEVTXFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S4/c1-28-17-3-5-20(6-4-17)31(26)23-15-16-27-21(23)11-13-22(14-12-21)30(25)19-9-7-18(8-10-19)29(2)24/h3-10H,11-16H2,1-2H3.
What are the key properties of 4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane?
4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 498.72 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 143985189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).