(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile

C11H12N2OS — CID 45266362

IUPAC(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile
SMILESN#C[C@]1(c2cccnc2)CCCCS1=O
InChIInChI=1S/C11H12N2OS/c12-9-11(5-1-2-7-15(11)14)10-4-3-6-13-8-10/h3-4,6,8H,1-2,5,7H2/t11-,15?/m0/s1
InChIKeyTXRWGWPQFPQOQG-VPHXOMNUSA-N
MW220.30 g/mol
LogP1.73
Rot. Bonds1

About (2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile

(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile (PubChem CID 45266362) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is (2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile.

Molecular Properties

Compound Name(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile
PubChem CID45266362
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile
SMILESN#C[C@]1(c2cccnc2)CCCCS1=O
InChIInChI=1S/C11H12N2OS/c12-9-11(5-1-2-7-15(11)14)10-4-3-6-13-8-10/h3-4,6,8H,1-2,5,7H2/t11-,15?/m0/s1
InChIKeyTXRWGWPQFPQOQG-VPHXOMNUSA-N
XLogP1.73
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile?
The IUPAC name of (2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile (CID 45266362) is (2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile.
What is the SMILES notation for (2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile?
The canonical SMILES for (2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile is N#C[C@]1(c2cccnc2)CCCCS1=O.
What is the InChIKey of (2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile?
The InChIKey is TXRWGWPQFPQOQG-VPHXOMNUSA-N. The full InChI is InChI=1S/C11H12N2OS/c12-9-11(5-1-2-7-15(11)14)10-4-3-6-13-8-10/h3-4,6,8H,1-2,5,7H2/t11-,15?/m0/s1.
What are the key properties of (2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile?
(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile has a molecular weight of 220.30 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile is sourced from PubChem (CID 45266362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).