3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile

C9H13N3OS — CID 94681784

IUPAC3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile
SMILESCOCCn1ccnc1SCCC#N
InChIInChI=1S/C9H13N3OS/c1-13-7-6-12-5-4-11-9(12)14-8-2-3-10/h4-5H,2,6-8H2,1H3
InChIKeyCVKDIMWJKKGLPW-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.54
Rot. Bonds6

About 3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile

3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile (PubChem CID 94681784) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile
PubChem CID94681784
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile
SMILESCOCCn1ccnc1SCCC#N
InChIInChI=1S/C9H13N3OS/c1-13-7-6-12-5-4-11-9(12)14-8-2-3-10/h4-5H,2,6-8H2,1H3
InChIKeyCVKDIMWJKKGLPW-UHFFFAOYSA-N
XLogP1.54
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile (CID 94681784) is 3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile is COCCn1ccnc1SCCC#N.
What is the InChIKey of 3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile?
The InChIKey is CVKDIMWJKKGLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-13-7-6-12-5-4-11-9(12)14-8-2-3-10/h4-5H,2,6-8H2,1H3.
What are the key properties of 3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile?
3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile has a molecular weight of 211.29 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethyl)imidazol-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 94681784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).