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

C14H17NO2S — CID 107031826

IUPAC(2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C14H17NO2S/c1-9-2-5-12(18)6-13(9)14(16)15-7-10-3-4-11(8-15)17-10/h2,5-6,10-11,18H,3-4,7-8H2,1H3
InChIKeyRUUJZGJGJCIATE-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.29
Rot. Bonds1

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

(2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 107031826) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID107031826
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C14H17NO2S/c1-9-2-5-12(18)6-13(9)14(16)15-7-10-3-4-11(8-15)17-10/h2,5-6,10-11,18H,3-4,7-8H2,1H3
InChIKeyRUUJZGJGJCIATE-UHFFFAOYSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-5-sulfanylphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 107036373
(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107027847
(4-hydroxy-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 103865632
2-(2-methyl-5-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 107033749
(2,5-dimethylphenyl)-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 142424231
(2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 107030704
[5-methyl-2-(methylamino)phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66370710
6-methyl-1-(2-methyl-5-sulfanylbenzoyl)piperidine-3-carboxamide
CID 107026180
(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371650
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107030038
(2-methyl-5-sulfanylphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 107026150
8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone
CID 107031825

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 107031826) is (2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is Cc1ccc(S)cc1C(=O)N1CC2CCC(C1)O2.
What is the InChIKey of (2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is RUUJZGJGJCIATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9-2-5-12(18)6-13(9)14(16)15-7-10-3-4-11(8-15)17-10/h2,5-6,10-11,18H,3-4,7-8H2,1H3.
What are the key properties of (2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
(2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 263.36 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 107031826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).