4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide

C12H21NO6S2 — CID 78916273

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C12H21NO6S2/c14-20(15)9-1-11(2-10-20)21(16,17)13-5-3-12(4-6-13)18-7-8-19-12/h11H,1-10H2
InChIKeyMCBXGWJPDIECRN-UHFFFAOYSA-N
MW339.44 g/mol
LogP-0.27
Rot. Bonds2

About 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide (PubChem CID 78916273) has the molecular formula C12H21NO6S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide
PubChem CID78916273
Molecular FormulaC12H21NO6S2
Molecular Weight339.44 g/mol
Exact Mass339.08
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C12H21NO6S2/c14-20(15)9-1-11(2-10-20)21(16,17)13-5-3-12(4-6-13)18-7-8-19-12/h11H,1-10H2
InChIKeyMCBXGWJPDIECRN-UHFFFAOYSA-N
XLogP-0.27
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide (CID 78916273) is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide is O=S1(=O)CCC(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide?
The InChIKey is MCBXGWJPDIECRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S2/c14-20(15)9-1-11(2-10-20)21(16,17)13-5-3-12(4-6-13)18-7-8-19-12/h11H,1-10H2.
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide?
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide has a molecular weight of 339.44 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiane 1,1-dioxide is sourced from PubChem (CID 78916273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).