8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane

C18H27NO3S2 — CID 56764702

IUPAC8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCC3(CC2)OCCS3)c(C)c1C
InChIInChI=1S/C18H27NO3S2/c1-12-13(2)15(4)17(16(5)14(12)3)24(20,21)19-8-6-18(7-9-19)22-10-11-23-18/h6-11H2,1-5H3
InChIKeyPMYSLHGXXBXPLL-UHFFFAOYSA-N
MW369.55 g/mol
LogP3.47
Rot. Bonds2

About 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane

8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane (PubChem CID 56764702) has the molecular formula C18H27NO3S2 and a molecular weight of 369.55 g/mol. Its IUPAC name is 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
PubChem CID56764702
Molecular FormulaC18H27NO3S2
Molecular Weight369.55 g/mol
Exact Mass369.14
IUPAC Name8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCC3(CC2)OCCS3)c(C)c1C
InChIInChI=1S/C18H27NO3S2/c1-12-13(2)15(4)17(16(5)14(12)3)24(20,21)19-8-6-18(7-9-19)22-10-11-23-18/h6-11H2,1-5H3
InChIKeyPMYSLHGXXBXPLL-UHFFFAOYSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane?
The IUPAC name of 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane (CID 56764702) is 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane is Cc1c(C)c(C)c(S(=O)(=O)N2CCC3(CC2)OCCS3)c(C)c1C.
What is the InChIKey of 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane?
The InChIKey is PMYSLHGXXBXPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S2/c1-12-13(2)15(4)17(16(5)14(12)3)24(20,21)19-8-6-18(7-9-19)22-10-11-23-18/h6-11H2,1-5H3.
What are the key properties of 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane?
8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane has a molecular weight of 369.55 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane is sourced from PubChem (CID 56764702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).