2-(1,1-dichloropropylsulfonyl)acetonitrile

C5H7Cl2NO2S — CID 141474593

IUPAC2-(1,1-dichloropropylsulfonyl)acetonitrile
SMILESCCC(Cl)(Cl)S(=O)(=O)CC#N
InChIInChI=1S/C5H7Cl2NO2S/c1-2-5(6,7)11(9,10)4-3-8/h2,4H2,1H3
InChIKeyPESUGBVZGCPLDM-UHFFFAOYSA-N
MW216.09 g/mol
LogP1.47
Rot. Bonds3

About 2-(1,1-dichloropropylsulfonyl)acetonitrile

2-(1,1-dichloropropylsulfonyl)acetonitrile (PubChem CID 141474593) has the molecular formula C5H7Cl2NO2S and a molecular weight of 216.09 g/mol. Its IUPAC name is 2-(1,1-dichloropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(1,1-dichloropropylsulfonyl)acetonitrile
PubChem CID141474593
Molecular FormulaC5H7Cl2NO2S
Molecular Weight216.09 g/mol
Exact Mass214.96
IUPAC Name2-(1,1-dichloropropylsulfonyl)acetonitrile
SMILESCCC(Cl)(Cl)S(=O)(=O)CC#N
InChIInChI=1S/C5H7Cl2NO2S/c1-2-5(6,7)11(9,10)4-3-8/h2,4H2,1H3
InChIKeyPESUGBVZGCPLDM-UHFFFAOYSA-N
XLogP1.47
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.09
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbut-3-en-2-ylsulfonyl)acetonitrile
CID 130349805
2-chloro-2-methylsulfonylbutanenitrile
CID 102550583
2-(cyanomethylsulfonylmethylsulfonyl)acetonitrile
CID 14919868
2-(4-ethylphenyl)sulfonylacetonitrile
CID 7744986
acetonitrile;1-ethylsulfonylethane
CID 158338907
1-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)methanesulfonamide
CID 79387334
ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile
CID 91559664
2-chloro-2-(trichloromethyl)butanenitrile
CID 139961947
2-(3,3-difluoropropylsulfonyl)acetonitrile
CID 84658889
2-cyanobutane-2-sulfonic acid
CID 154239244
2-methyl-2-(methylsulfamoylamino)butanenitrile
CID 114807719
2-[2-(2-ethoxyethoxy)ethylsulfonyl]acetonitrile
CID 87616943

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dichloropropylsulfonyl)acetonitrile?
The IUPAC name of 2-(1,1-dichloropropylsulfonyl)acetonitrile (CID 141474593) is 2-(1,1-dichloropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(1,1-dichloropropylsulfonyl)acetonitrile?
The canonical SMILES for 2-(1,1-dichloropropylsulfonyl)acetonitrile is CCC(Cl)(Cl)S(=O)(=O)CC#N.
What is the InChIKey of 2-(1,1-dichloropropylsulfonyl)acetonitrile?
The InChIKey is PESUGBVZGCPLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2NO2S/c1-2-5(6,7)11(9,10)4-3-8/h2,4H2,1H3.
What are the key properties of 2-(1,1-dichloropropylsulfonyl)acetonitrile?
2-(1,1-dichloropropylsulfonyl)acetonitrile has a molecular weight of 216.09 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dichloropropylsulfonyl)acetonitrile is sourced from PubChem (CID 141474593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).