(3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride

C9H16ClNO2S — CID 52997275

IUPAC(3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CSC2(CCCCC2)N1
InChIInChI=1S/C9H15NO2S.ClH/c11-8(12)7-6-13-9(10-7)4-2-1-3-5-9;/h7,10H,1-6H2,(H,11,12);1H/t7-;/m1./s1
InChIKeyLTMPONCKRRLPHG-OGFXRTJISA-N
MW237.75 g/mol
LogP1.86
Rot. Bonds1

About (3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride

(3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride (PubChem CID 52997275) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is (3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride
PubChem CID52997275
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC Name(3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CSC2(CCCCC2)N1
InChIInChI=1S/C9H15NO2S.ClH/c11-8(12)7-6-13-9(10-7)4-2-1-3-5-9;/h7,10H,1-6H2,(H,11,12);1H/t7-;/m1./s1
InChIKeyLTMPONCKRRLPHG-OGFXRTJISA-N
XLogP1.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride (CID 52997275) is (3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1CSC2(CCCCC2)N1.
What is the InChIKey of (3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride?
The InChIKey is LTMPONCKRRLPHG-OGFXRTJISA-N. The full InChI is InChI=1S/C9H15NO2S.ClH/c11-8(12)7-6-13-9(10-7)4-2-1-3-5-9;/h7,10H,1-6H2,(H,11,12);1H/t7-;/m1./s1.
What are the key properties of (3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride?
(3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride has a molecular weight of 237.75 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 52997275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).