(2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol

C18H27NO5S — CID 153279834

IUPAC(2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol
SMILESCS(=O)(=O)c1cccc(OCCC[C@@]2(O)CCC3(CCNCC3)O2)c1
InChIInChI=1S/C18H27NO5S/c1-25(21,22)16-5-2-4-15(14-16)23-13-3-6-18(20)8-7-17(24-18)9-11-19-12-10-17/h2,4-5,14,19-20H,3,6-13H2,1H3/t18-/m0/s1
InChIKeyRYRJOBJPYIETBH-SFHVURJKSA-N
MW369.48 g/mol
LogP1.87
Rot. Bonds6

About (2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol

(2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol (PubChem CID 153279834) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is (2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol.

Molecular Properties

Compound Name(2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol
PubChem CID153279834
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name(2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol
SMILESCS(=O)(=O)c1cccc(OCCC[C@@]2(O)CCC3(CCNCC3)O2)c1
InChIInChI=1S/C18H27NO5S/c1-25(21,22)16-5-2-4-15(14-16)23-13-3-6-18(20)8-7-17(24-18)9-11-19-12-10-17/h2,4-5,14,19-20H,3,6-13H2,1H3/t18-/m0/s1
InChIKeyRYRJOBJPYIETBH-SFHVURJKSA-N
XLogP1.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]piperidine-4-carboxamide;hydrochloride
CID 119753760
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
6-(3-methylsulfonylphenoxy)hexan-1-ol
CID 107705404
[(2R)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
CID 153303668
[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] N-(1-oxa-8-azaspiro[4.5]decan-3-yl)carbamate
CID 153431098
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
1-fluoro-3-[2-(3-methylsulfonylphenoxy)ethoxy]benzene
CID 52619425
tert-butyl N-[(2S)-2-[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]carbamate
CID 175846619
1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol
CID 64815262
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine
CID 55093216
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol?
The IUPAC name of (2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol (CID 153279834) is (2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol.
What is the SMILES notation for (2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol?
The canonical SMILES for (2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol is CS(=O)(=O)c1cccc(OCCC[C@@]2(O)CCC3(CCNCC3)O2)c1.
What is the InChIKey of (2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol?
The InChIKey is RYRJOBJPYIETBH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-25(21,22)16-5-2-4-15(14-16)23-13-3-6-18(20)8-7-17(24-18)9-11-19-12-10-17/h2,4-5,14,19-20H,3,6-13H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol?
(2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol has a molecular weight of 369.48 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-methylsulfonylphenoxy)propyl]-1-oxa-8-azaspiro[4.5]decan-2-ol is sourced from PubChem (CID 153279834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).