2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile

C10H15NS — CID 171937191

IUPAC2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile
SMILESN#CCC1CC2CCCC(C1)S2
InChIInChI=1S/C10H15NS/c11-5-4-8-6-9-2-1-3-10(7-8)12-9/h8-10H,1-4,6-7H2
InChIKeyIHHHRJANVXKFFD-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.96
Rot. Bonds1

About 2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile

2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile (PubChem CID 171937191) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile
PubChem CID171937191
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile
SMILESN#CCC1CC2CCCC(C1)S2
InChIInChI=1S/C10H15NS/c11-5-4-8-6-9-2-1-3-10(7-8)12-9/h8-10H,1-4,6-7H2
InChIKeyIHHHRJANVXKFFD-UHFFFAOYSA-N
XLogP2.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile?
The IUPAC name of 2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile (CID 171937191) is 2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile.
What is the SMILES notation for 2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile?
The canonical SMILES for 2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile is N#CCC1CC2CCCC(C1)S2.
What is the InChIKey of 2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile?
The InChIKey is IHHHRJANVXKFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c11-5-4-8-6-9-2-1-3-10(7-8)12-9/h8-10H,1-4,6-7H2.
What are the key properties of 2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile?
2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile has a molecular weight of 181.30 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile is sourced from PubChem (CID 171937191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).