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

C9H15NOS2 — CID 71776021

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid
SMILESCN1[C@@H]2CC[C@H]1CC(SC(=O)S)C2
InChIInChI=1S/C9H15NOS2/c1-10-6-2-3-7(10)5-8(4-6)13-9(11)12/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7+,8?
InChIKeyJHJDYZOSHFQHMT-DHBOJHSNSA-N
MW217.36 g/mol
LogP2.39
Rot. Bonds1

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

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid (PubChem CID 71776021) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid
PubChem CID71776021
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid
SMILESCN1[C@@H]2CC[C@H]1CC(SC(=O)S)C2
InChIInChI=1S/C9H15NOS2/c1-10-6-2-3-7(10)5-8(4-6)13-9(11)12/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7+,8?
InChIKeyJHJDYZOSHFQHMT-DHBOJHSNSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)sulfanylmethanethioic S-acid
CID 53486306
S-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ethanethioate
CID 58762877
S-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ethanethioate
CID 72415923

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid (CID 71776021) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid is CN1[C@@H]2CC[C@H]1CC(SC(=O)S)C2.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid?
The InChIKey is JHJDYZOSHFQHMT-DHBOJHSNSA-N. The full InChI is InChI=1S/C9H15NOS2/c1-10-6-2-3-7(10)5-8(4-6)13-9(11)12/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7+,8?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid has a molecular weight of 217.36 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanylmethanethioic S-acid is sourced from PubChem (CID 71776021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).