(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione

C14H17NOS — CID 10966836

IUPAC(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione
SMILESC[C@@]12CCCC(=S)N1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C14H17NOS/c1-14-9-5-8-13(17)15(14)12(10-16-14)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-,14-/m1/s1
InChIKeyREQNNORUYJQMJL-TZMCWYRMSA-N
MW247.36 g/mol
LogP3.29
Rot. Bonds1

About (3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione

(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione (PubChem CID 10966836) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is (3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione.

Molecular Properties

Compound Name(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione
PubChem CID10966836
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione
SMILESC[C@@]12CCCC(=S)N1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C14H17NOS/c1-14-9-5-8-13(17)15(14)12(10-16-14)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-,14-/m1/s1
InChIKeyREQNNORUYJQMJL-TZMCWYRMSA-N
XLogP3.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione with MolForge

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Related Compounds

(-)-2-Cyano-6-phenyloxazolopiperidine
CID 2724819
(3S,5R,8aS)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-oxazolo(3,2-a)pyridine-5-carbonitrile
CID 13819722
Hexahydro-3-phenyl-5H-oxazolo(3,2-a)pyridine-5-carbonitrile
CID 435740
(3S,7aR,11aR)-9-benzyl-3-isopropyl-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridine-5-thione
CID 172053909
(3R,5R)-5-methyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11074832
3-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine
CID 12104267
Phenyl propyl morpholine
CID 70003996
(3R,5S,8aR)-3-(4-fluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
CID 69072777
(2-Fluorophenyl)-(9-oxa-1-azaspiro[4.5]decan-1-yl)methanethione
CID 156503963
(3R,8S,8aR)-8-methyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10727508
(3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10634007
(3R,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10703894

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione?
The IUPAC name of (3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione (CID 10966836) is (3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione.
What is the SMILES notation for (3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione?
The canonical SMILES for (3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione is C[C@@]12CCCC(=S)N1[C@@H](c1ccccc1)CO2.
What is the InChIKey of (3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione?
The InChIKey is REQNNORUYJQMJL-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H17NOS/c1-14-9-5-8-13(17)15(14)12(10-16-14)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of (3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione?
(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione has a molecular weight of 247.36 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione is sourced from PubChem (CID 10966836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).