[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone

C15H21NO3S2 — CID 70710579

IUPAC[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone
SMILESCCSc1ccc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)s1
InChIInChI=1S/C15H21NO3S2/c1-2-20-13-4-3-10(21-13)14(19)16-7-5-15(6-8-16)11(17)9-12(15)18/h3-4,11-12,17-18H,2,5-9H2,1H3/t11-,12+
InChIKeyIKNDJAJNJXIBRD-TXEJJXNPSA-N
MW327.47 g/mol
LogP2.21
Rot. Bonds3

About [(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone

[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone (PubChem CID 70710579) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone
PubChem CID70710579
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone
SMILESCCSc1ccc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)s1
InChIInChI=1S/C15H21NO3S2/c1-2-20-13-4-3-10(21-13)14(19)16-7-5-15(6-8-16)11(17)9-12(15)18/h3-4,11-12,17-18H,2,5-9H2,1H3/t11-,12+
InChIKeyIKNDJAJNJXIBRD-TXEJJXNPSA-N
XLogP2.21
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 110197934
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CID 70743617
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CID 72880866
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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone?
The IUPAC name of [(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone (CID 70710579) is [(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone.
What is the SMILES notation for [(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone?
The canonical SMILES for [(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone is CCSc1ccc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)s1.
What is the InChIKey of [(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone?
The InChIKey is IKNDJAJNJXIBRD-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-2-20-13-4-3-10(21-13)14(19)16-7-5-15(6-8-16)11(17)9-12(15)18/h3-4,11-12,17-18H,2,5-9H2,1H3/t11-,12+.
What are the key properties of [(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone?
[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone has a molecular weight of 327.47 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 70710579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).