3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

C10H19NOS2 — CID 134093972

IUPAC3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCSC(SC)C1(O)CN2CCC1CC2
InChIInChI=1S/C10H19NOS2/c1-13-9(14-2)10(12)7-11-5-3-8(10)4-6-11/h8-9,12H,3-7H2,1-2H3
InChIKeyBGMCHJMAKKIBLC-UHFFFAOYSA-N
MW233.40 g/mol
LogP1.50
Rot. Bonds3

About 3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 134093972) has the molecular formula C10H19NOS2 and a molecular weight of 233.40 g/mol. Its IUPAC name is 3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID134093972
Molecular FormulaC10H19NOS2
Molecular Weight233.40 g/mol
Exact Mass233.09
IUPAC Name3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCSC(SC)C1(O)CN2CCC1CC2
InChIInChI=1S/C10H19NOS2/c1-13-9(14-2)10(12)7-11-5-3-8(10)4-6-11/h8-9,12H,3-7H2,1-2H3
InChIKeyBGMCHJMAKKIBLC-UHFFFAOYSA-N
XLogP1.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 134093972) is 3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol is CSC(SC)C1(O)CN2CCC1CC2.
What is the InChIKey of 3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is BGMCHJMAKKIBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS2/c1-13-9(14-2)10(12)7-11-5-3-8(10)4-6-11/h8-9,12H,3-7H2,1-2H3.
What are the key properties of 3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 233.40 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(methylsulfanyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 134093972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).