8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane

C17H25NO3S2 — CID 90510743

IUPAC8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCS3)cc1
InChIInChI=1S/C17H25NO3S2/c1-16(2,3)14-4-6-15(7-5-14)23(19,20)18-10-8-17(9-11-18)21-12-13-22-17/h4-7H,8-13H2,1-3H3
InChIKeyZMWMOSKROCCUJJ-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.23
Rot. Bonds2

About 8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane

8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane (PubChem CID 90510743) has the molecular formula C17H25NO3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
PubChem CID90510743
Molecular FormulaC17H25NO3S2
Molecular Weight355.53 g/mol
Exact Mass355.13
IUPAC Name8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCS3)cc1
InChIInChI=1S/C17H25NO3S2/c1-16(2,3)14-4-6-15(7-5-14)23(19,20)18-10-8-17(9-11-18)21-12-13-22-17/h4-7H,8-13H2,1-3H3
InChIKeyZMWMOSKROCCUJJ-UHFFFAOYSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane?
The IUPAC name of 8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane (CID 90510743) is 8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCS3)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane?
The InChIKey is ZMWMOSKROCCUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S2/c1-16(2,3)14-4-6-15(7-5-14)23(19,20)18-10-8-17(9-11-18)21-12-13-22-17/h4-7H,8-13H2,1-3H3.
What are the key properties of 8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane?
8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane has a molecular weight of 355.53 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane is sourced from PubChem (CID 90510743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).