2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile

C9H13NO3S — CID 171953048

IUPAC2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile
SMILESN#CCC1(O)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C9H13NO3S/c10-4-3-9(11)5-7-1-2-8(6-9)14(7,12)13/h7-8,11H,1-3,5-6H2
InChIKeyXPDBXCTWOQXOMD-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.37
Rot. Bonds1

About 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile

2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile (PubChem CID 171953048) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile
PubChem CID171953048
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile
SMILESN#CCC1(O)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C9H13NO3S/c10-4-3-9(11)5-7-1-2-8(6-9)14(7,12)13/h7-8,11H,1-3,5-6H2
InChIKeyXPDBXCTWOQXOMD-UHFFFAOYSA-N
XLogP0.37
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile?
The IUPAC name of 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile (CID 171953048) is 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile?
The canonical SMILES for 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile is N#CCC1(O)CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile?
The InChIKey is XPDBXCTWOQXOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c10-4-3-9(11)5-7-1-2-8(6-9)14(7,12)13/h7-8,11H,1-3,5-6H2.
What are the key properties of 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile?
2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile has a molecular weight of 215.27 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile is sourced from PubChem (CID 171953048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).