[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol

C16H19NOS2 — CID 95989111

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol
SMILESOC(c1ccsc1)(c1ccsc1)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C16H19NOS2/c18-16(13-3-7-19-10-13,14-4-8-20-11-14)15-9-17-5-1-12(15)2-6-17/h3-4,7-8,10-12,15,18H,1-2,5-6,9H2/t15-/m1/s1
InChIKeyWWTIUWPRCRNFNS-OAHLLOKOSA-N
MW305.47 g/mol
LogP3.39
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol (PubChem CID 95989111) has the molecular formula C16H19NOS2 and a molecular weight of 305.47 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol
PubChem CID95989111
Molecular FormulaC16H19NOS2
Molecular Weight305.47 g/mol
Exact Mass305.09
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol
SMILESOC(c1ccsc1)(c1ccsc1)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C16H19NOS2/c18-16(13-3-7-19-10-13,14-4-8-20-11-14)15-9-17-5-1-12(15)2-6-17/h3-4,7-8,10-12,15,18H,1-2,5-6,9H2/t15-/m1/s1
InChIKeyWWTIUWPRCRNFNS-OAHLLOKOSA-N
XLogP3.39
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol (CID 95989111) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol is OC(c1ccsc1)(c1ccsc1)[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol?
The InChIKey is WWTIUWPRCRNFNS-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19NOS2/c18-16(13-3-7-19-10-13,14-4-8-20-11-14)15-9-17-5-1-12(15)2-6-17/h3-4,7-8,10-12,15,18H,1-2,5-6,9H2/t15-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol has a molecular weight of 305.47 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol is sourced from PubChem (CID 95989111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).