[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone

C18H24N2OS — CID 70752966

IUPAC[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone
SMILESCc1ccccc1SC1CCN(C(=O)C2[C@H]3CNC[C@@H]23)CC1
InChIInChI=1S/C18H24N2OS/c1-12-4-2-3-5-16(12)22-13-6-8-20(9-7-13)18(21)17-14-10-19-11-15(14)17/h2-5,13-15,17,19H,6-11H2,1H3/t14-,15+,17?
InChIKeyUKYPTFXZNOCGOU-FKEKPDDDSA-N
MW316.47 g/mol
LogP2.54
Rot. Bonds3

About [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone

[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone (PubChem CID 70752966) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone
PubChem CID70752966
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone
SMILESCc1ccccc1SC1CCN(C(=O)C2[C@H]3CNC[C@@H]23)CC1
InChIInChI=1S/C18H24N2OS/c1-12-4-2-3-5-16(12)22-13-6-8-20(9-7-13)18(21)17-14-10-19-11-15(14)17/h2-5,13-15,17,19H,6-11H2,1H3/t14-,15+,17?
InChIKeyUKYPTFXZNOCGOU-FKEKPDDDSA-N
XLogP2.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone?
The IUPAC name of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone (CID 70752966) is [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone.
What is the SMILES notation for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone?
The canonical SMILES for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone is Cc1ccccc1SC1CCN(C(=O)C2[C@H]3CNC[C@@H]23)CC1.
What is the InChIKey of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone?
The InChIKey is UKYPTFXZNOCGOU-FKEKPDDDSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-12-4-2-3-5-16(12)22-13-6-8-20(9-7-13)18(21)17-14-10-19-11-15(14)17/h2-5,13-15,17,19H,6-11H2,1H3/t14-,15+,17?.
What are the key properties of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone?
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone has a molecular weight of 316.47 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone is sourced from PubChem (CID 70752966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).