3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol

C14H27NOS — CID 171957560

IUPAC3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCN(CC)CCC1(O)CC2CCCC(C1)S2
InChIInChI=1S/C14H27NOS/c1-3-15(4-2)9-8-14(16)10-12-6-5-7-13(11-14)17-12/h12-13,16H,3-11H2,1-2H3
InChIKeyCCTRTECUQPKPFK-UHFFFAOYSA-N
MW257.44 g/mol
LogP2.90
Rot. Bonds5

About 3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol

3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171957560) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171957560
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCN(CC)CCC1(O)CC2CCCC(C1)S2
InChIInChI=1S/C14H27NOS/c1-3-15(4-2)9-8-14(16)10-12-6-5-7-13(11-14)17-12/h12-13,16H,3-11H2,1-2H3
InChIKeyCCTRTECUQPKPFK-UHFFFAOYSA-N
XLogP2.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(dimethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171952013
3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171959535
tert-butyl 3-[2-(diethylamino)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957557
9H-fluoren-9-ylmethyl 3-[2-(diethylamino)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957558
3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171952054
2-cyclobutyl-N,N-diethylethanamine
CID 142625062
3-[(6-methyl-2-pyridinyl)methyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171960158
3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171964307
3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958953
3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171961327
9-methyl-3-propyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171953156
3-(1,3,5-trimethylpyrazol-4-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958302

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171957560) is 3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol is CCN(CC)CCC1(O)CC2CCCC(C1)S2.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is CCTRTECUQPKPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-3-15(4-2)9-8-14(16)10-12-6-5-7-13(11-14)17-12/h12-13,16H,3-11H2,1-2H3.
What are the key properties of 3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 257.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171957560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).