2-pyridin-3-ylthiane-2-carbonitrile

C11H12N2S — CID 10420461

IUPAC2-pyridin-3-ylthiane-2-carbonitrile
SMILESN#CC1(c2cccnc2)CCCCS1
InChIInChI=1S/C11H12N2S/c12-9-11(5-1-2-7-14-11)10-4-3-6-13-8-10/h3-4,6,8H,1-2,5,7H2
InChIKeyZQVNLVFPUYVJIO-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.72
Rot. Bonds1

About 2-pyridin-3-ylthiane-2-carbonitrile

2-pyridin-3-ylthiane-2-carbonitrile (PubChem CID 10420461) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 2-pyridin-3-ylthiane-2-carbonitrile.

Molecular Properties

Compound Name2-pyridin-3-ylthiane-2-carbonitrile
PubChem CID10420461
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name2-pyridin-3-ylthiane-2-carbonitrile
SMILESN#CC1(c2cccnc2)CCCCS1
InChIInChI=1S/C11H12N2S/c12-9-11(5-1-2-7-14-11)10-4-3-6-13-8-10/h3-4,6,8H,1-2,5,7H2
InChIKeyZQVNLVFPUYVJIO-UHFFFAOYSA-N
XLogP2.72
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-ylthiane-2-carbonitrile?
The IUPAC name of 2-pyridin-3-ylthiane-2-carbonitrile (CID 10420461) is 2-pyridin-3-ylthiane-2-carbonitrile.
What is the SMILES notation for 2-pyridin-3-ylthiane-2-carbonitrile?
The canonical SMILES for 2-pyridin-3-ylthiane-2-carbonitrile is N#CC1(c2cccnc2)CCCCS1.
What is the InChIKey of 2-pyridin-3-ylthiane-2-carbonitrile?
The InChIKey is ZQVNLVFPUYVJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c12-9-11(5-1-2-7-14-11)10-4-3-6-13-8-10/h3-4,6,8H,1-2,5,7H2.
What are the key properties of 2-pyridin-3-ylthiane-2-carbonitrile?
2-pyridin-3-ylthiane-2-carbonitrile has a molecular weight of 204.30 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-ylthiane-2-carbonitrile is sourced from PubChem (CID 10420461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).