(8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C12H17N3O5S2 — CID 124783453

IUPAC(8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCS(=O)(=O)N1CC2(C1)[C@H](COc1ncccn1)CCS2(=O)=O
InChIInChI=1S/C12H17N3O5S2/c1-21(16,17)15-8-12(9-15)10(3-6-22(12,18)19)7-20-11-13-4-2-5-14-11/h2,4-5,10H,3,6-9H2,1H3/t10-/m0/s1
InChIKeyPOCQBSUMXVNPAQ-JTQLQIEISA-N
MW347.42 g/mol
LogP-0.70
Rot. Bonds4

About (8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

(8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 124783453) has the molecular formula C12H17N3O5S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name(8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID124783453
Molecular FormulaC12H17N3O5S2
Molecular Weight347.42 g/mol
Exact Mass347.06
IUPAC Name(8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCS(=O)(=O)N1CC2(C1)[C@H](COc1ncccn1)CCS2(=O)=O
InChIInChI=1S/C12H17N3O5S2/c1-21(16,17)15-8-12(9-15)10(3-6-22(12,18)19)7-20-11-13-4-2-5-14-11/h2,4-5,10H,3,6-9H2,1H3/t10-/m0/s1
InChIKeyPOCQBSUMXVNPAQ-JTQLQIEISA-N
XLogP-0.70
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of (8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 124783453) is (8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for (8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for (8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is CS(=O)(=O)N1CC2(C1)[C@H](COc1ncccn1)CCS2(=O)=O.
What is the InChIKey of (8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is POCQBSUMXVNPAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O5S2/c1-21(16,17)15-8-12(9-15)10(3-6-22(12,18)19)7-20-11-13-4-2-5-14-11/h2,4-5,10H,3,6-9H2,1H3/t10-/m0/s1.
What are the key properties of (8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
(8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 347.42 g/mol, XLogP of -0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-methylsulfonyl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 124783453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).