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

C8H13NO2S2 — CID 13274671

IUPACmethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1)SCCS2
InChIInChI=1S/C8H13NO2S2/c1-11-7(10)6-4-8(5-9-6)12-2-3-13-8/h6,9H,2-5H2,1H3/t6-/m0/s1
InChIKeyLENTWHDOSMHLEE-LURJTMIESA-N
MW219.33 g/mol
LogP0.70
Rot. Bonds1

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

methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 13274671) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID13274671
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Namemethyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1)SCCS2
InChIInChI=1S/C8H13NO2S2/c1-11-7(10)6-4-8(5-9-6)12-2-3-13-8/h6,9H,2-5H2,1H3/t6-/m0/s1
InChIKeyLENTWHDOSMHLEE-LURJTMIESA-N
XLogP0.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate (CID 13274671) is methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CC2(CN1)SCCS2.
What is the InChIKey of methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is LENTWHDOSMHLEE-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-11-7(10)6-4-8(5-9-6)12-2-3-13-8/h6,9H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 219.33 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 13274671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).