2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile

C8H8Cl2N2S — CID 117059882

IUPAC2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile
SMILESN#CCC1C(Cl)SC(Cl)C1CC#N
InChIInChI=1S/C8H8Cl2N2S/c9-7-5(1-3-11)6(2-4-12)8(10)13-7/h5-8H,1-2H2
InChIKeyUVRMHXOGBIIXEH-UHFFFAOYSA-N
MW235.14 g/mol
LogP2.92
Rot. Bonds2

About 2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile

2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile (PubChem CID 117059882) has the molecular formula C8H8Cl2N2S and a molecular weight of 235.14 g/mol. Its IUPAC name is 2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile
PubChem CID117059882
Molecular FormulaC8H8Cl2N2S
Molecular Weight235.14 g/mol
Exact Mass233.98
IUPAC Name2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile
SMILESN#CCC1C(Cl)SC(Cl)C1CC#N
InChIInChI=1S/C8H8Cl2N2S/c9-7-5(1-3-11)6(2-4-12)8(10)13-7/h5-8H,1-2H2
InChIKeyUVRMHXOGBIIXEH-UHFFFAOYSA-N
XLogP2.92
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile?
The IUPAC name of 2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile (CID 117059882) is 2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile.
What is the SMILES notation for 2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile?
The canonical SMILES for 2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile is N#CCC1C(Cl)SC(Cl)C1CC#N.
What is the InChIKey of 2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile?
The InChIKey is UVRMHXOGBIIXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2S/c9-7-5(1-3-11)6(2-4-12)8(10)13-7/h5-8H,1-2H2.
What are the key properties of 2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile?
2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile has a molecular weight of 235.14 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dichloro-4-(cyanomethyl)thiolan-3-yl]acetonitrile is sourced from PubChem (CID 117059882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).