2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C15H25NO3S2 — CID 129373887

IUPAC2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)CSC1CCCC1
InChIInChI=1S/C15H25NO3S2/c1-21(18,19)14-8-11-6-7-12(9-14)16(11)15(17)10-20-13-4-2-3-5-13/h11-14H,2-10H2,1H3/t11-,12+,14?
InChIKeyRJLGLFUMTMBLRH-ONXXMXGDSA-N
MW331.50 g/mol
LogP2.23
Rot. Bonds4

About 2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 129373887) has the molecular formula C15H25NO3S2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID129373887
Molecular FormulaC15H25NO3S2
Molecular Weight331.50 g/mol
Exact Mass331.13
IUPAC Name2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)CSC1CCCC1
InChIInChI=1S/C15H25NO3S2/c1-21(18,19)14-8-11-6-7-12(9-14)16(11)15(17)10-20-13-4-2-3-5-13/h11-14H,2-10H2,1H3/t11-,12+,14?
InChIKeyRJLGLFUMTMBLRH-ONXXMXGDSA-N
XLogP2.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 129373887) is 2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone is CS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)CSC1CCCC1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is RJLGLFUMTMBLRH-ONXXMXGDSA-N. The full InChI is InChI=1S/C15H25NO3S2/c1-21(18,19)14-8-11-6-7-12(9-14)16(11)15(17)10-20-13-4-2-3-5-13/h11-14H,2-10H2,1H3/t11-,12+,14?.
What are the key properties of 2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 331.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 129373887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).