(5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione

C17H21NO4S — CID 94802700

IUPAC(5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
SMILESCc1cccc(OC[C@@H](O)CN2C(=O)C[C@]3(CCSC3)C2=O)c1
InChIInChI=1S/C17H21NO4S/c1-12-3-2-4-14(7-12)22-10-13(19)9-18-15(20)8-17(16(18)21)5-6-23-11-17/h2-4,7,13,19H,5-6,8-11H2,1H3/t13-,17-/m0/s1
InChIKeyZKQZPMQDZCFCEI-GUYCJALGSA-N
MW335.43 g/mol
LogP1.62
Rot. Bonds5

About (5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione

(5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 94802700) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is (5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name(5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID94802700
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name(5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
SMILESCc1cccc(OC[C@@H](O)CN2C(=O)C[C@]3(CCSC3)C2=O)c1
InChIInChI=1S/C17H21NO4S/c1-12-3-2-4-14(7-12)22-10-13(19)9-18-15(20)8-17(16(18)21)5-6-23-11-17/h2-4,7,13,19H,5-6,8-11H2,1H3/t13-,17-/m0/s1
InChIKeyZKQZPMQDZCFCEI-GUYCJALGSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5R)-2-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 94799111
2-[(2R)-2-hydroxy-3-phenoxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 92794551
(5S)-2-[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 95345247
2-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579986
2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 18087097
(5R)-3-[(2R)-2-hydroxy-3-phenoxypropyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31574475
3-[2-hydroxy-3-(3-methylphenoxy)propyl]-5,5-diphenylimidazolidine-2,4-dione
CID 85456346
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18087083
(5S)-5-(furan-2-yl)-3-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-5-methylimidazolidine-2,4-dione
CID 94180443
2-[3-(4-acetylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 18087088
2-[(2R)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579870

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of (5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione (CID 94802700) is (5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for (5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for (5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione is Cc1cccc(OC[C@@H](O)CN2C(=O)C[C@]3(CCSC3)C2=O)c1.
What is the InChIKey of (5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is ZKQZPMQDZCFCEI-GUYCJALGSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-12-3-2-4-14(7-12)22-10-13(19)9-18-15(20)8-17(16(18)21)5-6-23-11-17/h2-4,7,13,19H,5-6,8-11H2,1H3/t13-,17-/m0/s1.
What are the key properties of (5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
(5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 335.43 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 94802700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).