S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate

C10H17NOS — CID 58762877

IUPACS-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate
SMILESCC(=O)SC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C10H17NOS/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10?
InChIKeyYQKJZRBZTBUEEA-ULKQDVFKSA-N
MW199.32 g/mol
LogP1.89
Rot. Bonds1

About S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate

S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate (PubChem CID 58762877) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate
PubChem CID58762877
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC NameS-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate
SMILESCC(=O)SC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C10H17NOS/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10?
InChIKeyYQKJZRBZTBUEEA-ULKQDVFKSA-N
XLogP1.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(1-methylpyrrolidin-2-yl)ethyl] ethanethioate
CID 20230084
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)sulfanylmethanethioic S-acid
CID 53486306
2-[(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)sulfanyl]acetic acid
CID 57496829
S-(1-propan-2-ylpiperidin-4-yl) ethanethioate
CID 59706104
2-[(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)sulfanyl]acetamide;hydrochloride
CID 67758612
Carbonodithioic acid,S-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] ester
CID 71776021
S-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ethanethioate
CID 72415923
1-(8-Azabicyclo[3.2.1]octan-8-yl)-2-butylsulfanylethanone
CID 90844163
8-(2-Methylsulfanylethyl)-8-azabicyclo[3.2.1]octane
CID 127437154
S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate
CID 139923681
(1R,5R)-1-hexylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane
CID 141010529
(1S,5R)-3-ethylsulfanyl-8-methyl-8-azabicyclo[3.2.1]octane
CID 143955650

Frequently Asked Questions

What is the IUPAC name of S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate?
The IUPAC name of S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate (CID 58762877) is S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate.
What is the SMILES notation for S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate?
The canonical SMILES for S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate is CC(=O)SC1C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate?
The InChIKey is YQKJZRBZTBUEEA-ULKQDVFKSA-N. The full InChI is InChI=1S/C10H17NOS/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10?.
What are the key properties of S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate?
S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate has a molecular weight of 199.32 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate is sourced from PubChem (CID 58762877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).