2-(3,3,3-trichloropropylsulfonyl)acetonitrile

C5H6Cl3NO2S — CID 141474288

IUPAC2-(3,3,3-trichloropropylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCC(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3NO2S/c6-5(7,8)1-3-12(10,11)4-2-9/h1,3-4H2
InChIKeyREPWPOJVAQEDFP-UHFFFAOYSA-N
MW250.53 g/mol
LogP1.69
Rot. Bonds3

About 2-(3,3,3-trichloropropylsulfonyl)acetonitrile

2-(3,3,3-trichloropropylsulfonyl)acetonitrile (PubChem CID 141474288) has the molecular formula C5H6Cl3NO2S and a molecular weight of 250.53 g/mol. Its IUPAC name is 2-(3,3,3-trichloropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3,3-trichloropropylsulfonyl)acetonitrile
PubChem CID141474288
Molecular FormulaC5H6Cl3NO2S
Molecular Weight250.53 g/mol
Exact Mass248.92
IUPAC Name2-(3,3,3-trichloropropylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCC(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3NO2S/c6-5(7,8)1-3-12(10,11)4-2-9/h1,3-4H2
InChIKeyREPWPOJVAQEDFP-UHFFFAOYSA-N
XLogP1.69
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.53
LogP ≤ 51.69
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-(3,3,3-trichloropropylsulfonyl)acetonitrile?
The IUPAC name of 2-(3,3,3-trichloropropylsulfonyl)acetonitrile (CID 141474288) is 2-(3,3,3-trichloropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(3,3,3-trichloropropylsulfonyl)acetonitrile?
The canonical SMILES for 2-(3,3,3-trichloropropylsulfonyl)acetonitrile is N#CCS(=O)(=O)CCC(Cl)(Cl)Cl.
What is the InChIKey of 2-(3,3,3-trichloropropylsulfonyl)acetonitrile?
The InChIKey is REPWPOJVAQEDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl3NO2S/c6-5(7,8)1-3-12(10,11)4-2-9/h1,3-4H2.
What are the key properties of 2-(3,3,3-trichloropropylsulfonyl)acetonitrile?
2-(3,3,3-trichloropropylsulfonyl)acetonitrile has a molecular weight of 250.53 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trichloropropylsulfonyl)acetonitrile is sourced from PubChem (CID 141474288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).