8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C15H20N2O2S — CID 2763859

IUPAC8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CSC2(CCN(Cc3ccccc3)CC2)N1
InChIInChI=1S/C15H20N2O2S/c18-14(19)13-11-20-15(16-13)6-8-17(9-7-15)10-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2,(H,18,19)
InChIKeyMTKKMDPMKIEJJX-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.77
Rot. Bonds3

About 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 2763859) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID2763859
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CSC2(CCN(Cc3ccccc3)CC2)N1
InChIInChI=1S/C15H20N2O2S/c18-14(19)13-11-20-15(16-13)6-8-17(9-7-15)10-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2,(H,18,19)
InChIKeyMTKKMDPMKIEJJX-UHFFFAOYSA-N
XLogP1.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 2763859) is 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1CSC2(CCN(Cc3ccccc3)CC2)N1.
What is the InChIKey of 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is MTKKMDPMKIEJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c18-14(19)13-11-20-15(16-13)6-8-17(9-7-15)10-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2,(H,18,19).
What are the key properties of 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 292.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 2763859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).