(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol

C15H21NOS — CID 171937335

IUPAC(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol
SMILESSCC1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C15H21NOS/c18-11-13-6-14-9-17-10-15(7-13)16(14)8-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2
InChIKeyXFAIXXNKQXHJPK-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.60
Rot. Bonds3

About (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol (PubChem CID 171937335) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol.

Molecular Properties

Compound Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol
PubChem CID171937335
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol
SMILESSCC1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C15H21NOS/c18-11-13-6-14-9-17-10-15(7-13)16(14)8-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2
InChIKeyXFAIXXNKQXHJPK-UHFFFAOYSA-N
XLogP2.60
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 98043423
9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride
CID 68843951
(1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
CID 58946767
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone
CID 171950745
N-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)hydroxylamine
CID 18507032
9-benzyl-7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane
CID 171951604
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 171937694
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone
CID 171945481
8-benzyl-3-ethyl-8-azabicyclo[3.2.1]octane
CID 123647586
[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]methanol
CID 98113722
9-benzyl-7-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953238

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol?
The IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol (CID 171937335) is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol.
What is the SMILES notation for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol?
The canonical SMILES for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol is SCC1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol?
The InChIKey is XFAIXXNKQXHJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c18-11-13-6-14-9-17-10-15(7-13)16(14)8-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2.
What are the key properties of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol?
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol has a molecular weight of 263.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanethiol is sourced from PubChem (CID 171937335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).