(7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane

C13H18N2O3S2 — CID 124895940

IUPAC(7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane
SMILESCCS(=O)(=O)N1CC2(C[C@H](Oc3ccccn3)CS2)C1
InChIInChI=1S/C13H18N2O3S2/c1-2-20(16,17)15-9-13(10-15)7-11(8-19-13)18-12-5-3-4-6-14-12/h3-6,11H,2,7-10H2,1H3/t11-/m0/s1
InChIKeyWIRZWCPAWSYCFV-NSHDSACASA-N
MW314.43 g/mol
LogP1.37
Rot. Bonds4

About (7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane

(7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane (PubChem CID 124895940) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane
PubChem CID124895940
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name(7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane
SMILESCCS(=O)(=O)N1CC2(C[C@H](Oc3ccccn3)CS2)C1
InChIInChI=1S/C13H18N2O3S2/c1-2-20(16,17)15-9-13(10-15)7-11(8-19-13)18-12-5-3-4-6-14-12/h3-6,11H,2,7-10H2,1H3/t11-/m0/s1
InChIKeyWIRZWCPAWSYCFV-NSHDSACASA-N
XLogP1.37
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one
CID 131692273
2-cyclopropyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone
CID 131692274
2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155862570
(7R)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124895190
(7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124895191
(5-ethyl-1,2-oxazol-4-yl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone
CID 131692404
[(7S)-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
CID 124791057
2-methyl-1-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155859941
(3-methylfuran-2-yl)-[(7S)-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124893626
furan-3-yl-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone
CID 131656106
(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone
CID 131652969
2-methylsulfonyl-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
CID 131662162

Frequently Asked Questions

What is the IUPAC name of (7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of (7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane (CID 124895940) is (7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for (7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for (7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane is CCS(=O)(=O)N1CC2(C[C@H](Oc3ccccn3)CS2)C1.
What is the InChIKey of (7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane?
The InChIKey is WIRZWCPAWSYCFV-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-2-20(16,17)15-9-13(10-15)7-11(8-19-13)18-12-5-3-4-6-14-12/h3-6,11H,2,7-10H2,1H3/t11-/m0/s1.
What are the key properties of (7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane?
(7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane has a molecular weight of 314.43 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 124895940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).