4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile

C11H15NOS — CID 171938167

IUPAC4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile
SMILESN#CCCC(=O)C1CC2CCC(C1)S2
InChIInChI=1S/C11H15NOS/c12-5-1-2-11(13)8-6-9-3-4-10(7-8)14-9/h8-10H,1-4,6-7H2
InChIKeyLNYPEMXAQHTFAT-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.53
Rot. Bonds3

About 4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile

4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile (PubChem CID 171938167) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile.

Molecular Properties

Compound Name4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile
PubChem CID171938167
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile
SMILESN#CCCC(=O)C1CC2CCC(C1)S2
InChIInChI=1S/C11H15NOS/c12-5-1-2-11(13)8-6-9-3-4-10(7-8)14-9/h8-10H,1-4,6-7H2
InChIKeyLNYPEMXAQHTFAT-UHFFFAOYSA-N
XLogP2.53
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile?
The IUPAC name of 4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile (CID 171938167) is 4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile.
What is the SMILES notation for 4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile?
The canonical SMILES for 4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile is N#CCCC(=O)C1CC2CCC(C1)S2.
What is the InChIKey of 4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile?
The InChIKey is LNYPEMXAQHTFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c12-5-1-2-11(13)8-6-9-3-4-10(7-8)14-9/h8-10H,1-4,6-7H2.
What are the key properties of 4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile?
4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile has a molecular weight of 209.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile is sourced from PubChem (CID 171938167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).