tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate

C18H25NO2S2 — CID 134867008

IUPACtert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C[C@H]1c1ccccc1)SCCS2
InChIInChI=1S/C18H25NO2S2/c1-17(2,3)21-16(20)19-10-9-18(22-11-12-23-18)13-15(19)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-/m0/s1
InChIKeyJCDZNRMALDCFAE-HNNXBMFYSA-N
MW351.54 g/mol
LogP4.93
Rot. Bonds1

About tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 134867008) has the molecular formula C18H25NO2S2 and a molecular weight of 351.54 g/mol. Its IUPAC name is tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID134867008
Molecular FormulaC18H25NO2S2
Molecular Weight351.54 g/mol
Exact Mass351.13
IUPAC Nametert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C[C@H]1c1ccccc1)SCCS2
InChIInChI=1S/C18H25NO2S2/c1-17(2,3)21-16(20)19-10-9-18(22-11-12-23-18)13-15(19)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-/m0/s1
InChIKeyJCDZNRMALDCFAE-HNNXBMFYSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate (CID 134867008) is tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(C[C@H]1c1ccccc1)SCCS2.
What is the InChIKey of tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is JCDZNRMALDCFAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO2S2/c1-17(2,3)21-16(20)19-10-9-18(22-11-12-23-18)13-15(19)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 351.54 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-phenyl-1,4-dithia-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 134867008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).