methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate

C15H19NO4S3 — CID 72737391

IUPACmethyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCS2
InChIInChI=1S/C15H19NO4S3/c1-11-3-5-12(6-4-11)23(18,19)16-10-15(21-7-8-22-15)9-13(16)14(17)20-2/h3-6,13H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyLFMYVGWTTJIYGD-ZDUSSCGKSA-N
MW373.52 g/mol
LogP2.11
Rot. Bonds3

About methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate

methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 72737391) has the molecular formula C15H19NO4S3 and a molecular weight of 373.52 g/mol. Its IUPAC name is methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID72737391
Molecular FormulaC15H19NO4S3
Molecular Weight373.52 g/mol
Exact Mass373.05
IUPAC Namemethyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCS2
InChIInChI=1S/C15H19NO4S3/c1-11-3-5-12(6-4-11)23(18,19)16-10-15(21-7-8-22-15)9-13(16)14(17)20-2/h3-6,13H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyLFMYVGWTTJIYGD-ZDUSSCGKSA-N
XLogP2.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate (CID 72737391) is methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCS2.
What is the InChIKey of methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is LFMYVGWTTJIYGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4S3/c1-11-3-5-12(6-4-11)23(18,19)16-10-15(21-7-8-22-15)9-13(16)14(17)20-2/h3-6,13H,7-10H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 373.52 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 72737391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).