(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone

C15H19NO2S — CID 107030038

IUPAC(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone
SMILESCc1ccc(S)cc1C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C15H19NO2S/c1-9-2-5-13(19)8-14(9)15(18)16-10-3-4-11(16)7-12(17)6-10/h2,5,8,10-12,17,19H,3-4,6-7H2,1H3
InChIKeyVJHFFULDRSBCND-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.41
Rot. Bonds1

About (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone (PubChem CID 107030038) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone
PubChem CID107030038
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone
SMILESCc1ccc(S)cc1C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C15H19NO2S/c1-9-2-5-13(19)8-14(9)15(18)16-10-3-4-11(16)7-12(17)6-10/h2,5,8,10-12,17,19H,3-4,6-7H2,1H3
InChIKeyVJHFFULDRSBCND-UHFFFAOYSA-N
XLogP2.41
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 115532857
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 63764476
(5-bromo-2-methylphenyl)-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 65309274
(3-chloro-4-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 55241627
(2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107031826
(4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 112705964
2-(2-methyl-5-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 107033749
(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107027847
(2-methyl-5-sulfanylphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 107036373
(4-chloro-2-fluorophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63763941
(5-amino-2-methyl-3-pyridinyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63762866
[5-chloro-2-(methylamino)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63769496

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The IUPAC name of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone (CID 107030038) is (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone.
What is the SMILES notation for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The canonical SMILES for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone is Cc1ccc(S)cc1C(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The InChIKey is VJHFFULDRSBCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-9-2-5-13(19)8-14(9)15(18)16-10-3-4-11(16)7-12(17)6-10/h2,5,8,10-12,17,19H,3-4,6-7H2,1H3.
What are the key properties of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone?
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone has a molecular weight of 277.39 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone is sourced from PubChem (CID 107030038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).