2-(3-methylsulfanyl-2-pyridinyl)acetonitrile

C8H8N2S — CID 14273134

IUPAC2-(3-methylsulfanyl-2-pyridinyl)acetonitrile
SMILESCSc1cccnc1CC#N
InChIInChI=1S/C8H8N2S/c1-11-8-3-2-6-10-7(8)4-5-9/h2-3,6H,4H2,1H3
InChIKeySYZMTMHMGQIKDC-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.87
Rot. Bonds2

About 2-(3-methylsulfanyl-2-pyridinyl)acetonitrile

2-(3-methylsulfanyl-2-pyridinyl)acetonitrile (PubChem CID 14273134) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-(3-methylsulfanyl-2-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(3-methylsulfanyl-2-pyridinyl)acetonitrile
PubChem CID14273134
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name2-(3-methylsulfanyl-2-pyridinyl)acetonitrile
SMILESCSc1cccnc1CC#N
InChIInChI=1S/C8H8N2S/c1-11-8-3-2-6-10-7(8)4-5-9/h2-3,6H,4H2,1H3
InChIKeySYZMTMHMGQIKDC-UHFFFAOYSA-N
XLogP1.87
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanyl-2-pyridinyl)acetonitrile?
The IUPAC name of 2-(3-methylsulfanyl-2-pyridinyl)acetonitrile (CID 14273134) is 2-(3-methylsulfanyl-2-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(3-methylsulfanyl-2-pyridinyl)acetonitrile?
The canonical SMILES for 2-(3-methylsulfanyl-2-pyridinyl)acetonitrile is CSc1cccnc1CC#N.
What is the InChIKey of 2-(3-methylsulfanyl-2-pyridinyl)acetonitrile?
The InChIKey is SYZMTMHMGQIKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c1-11-8-3-2-6-10-7(8)4-5-9/h2-3,6H,4H2,1H3.
What are the key properties of 2-(3-methylsulfanyl-2-pyridinyl)acetonitrile?
2-(3-methylsulfanyl-2-pyridinyl)acetonitrile has a molecular weight of 164.23 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanyl-2-pyridinyl)acetonitrile is sourced from PubChem (CID 14273134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).