2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile

C10H10N2OS — CID 135130223

IUPAC2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile
SMILESCCSc1cc(CC#N)cnc1C=O
InChIInChI=1S/C10H10N2OS/c1-2-14-10-5-8(3-4-11)6-12-9(10)7-13/h5-7H,2-3H2,1H3
InChIKeyWMQHFYWISDQIGC-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.07
Rot. Bonds4

About 2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile

2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile (PubChem CID 135130223) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile
PubChem CID135130223
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile
SMILESCCSc1cc(CC#N)cnc1C=O
InChIInChI=1S/C10H10N2OS/c1-2-14-10-5-8(3-4-11)6-12-9(10)7-13/h5-7H,2-3H2,1H3
InChIKeyWMQHFYWISDQIGC-UHFFFAOYSA-N
XLogP2.07
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile (CID 135130223) is 2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile is CCSc1cc(CC#N)cnc1C=O.
What is the InChIKey of 2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile?
The InChIKey is WMQHFYWISDQIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-2-14-10-5-8(3-4-11)6-12-9(10)7-13/h5-7H,2-3H2,1H3.
What are the key properties of 2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile?
2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile has a molecular weight of 206.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylsulfanyl-6-formyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 135130223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).