6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile

C7H6ClN3O2S — CID 130551418

IUPAC6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile
SMILESN#Cc1cc(S(=O)(=O)CCCl)ncn1
InChIInChI=1S/C7H6ClN3O2S/c8-1-2-14(12,13)7-3-6(4-9)10-5-11-7/h3,5H,1-2H2
InChIKeyFUENHWBBJQPWTI-UHFFFAOYSA-N
MW231.66 g/mol
LogP0.36
Rot. Bonds3

About 6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile

6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile (PubChem CID 130551418) has the molecular formula C7H6ClN3O2S and a molecular weight of 231.66 g/mol. Its IUPAC name is 6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile
PubChem CID130551418
Molecular FormulaC7H6ClN3O2S
Molecular Weight231.66 g/mol
Exact Mass230.99
IUPAC Name6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile
SMILESN#Cc1cc(S(=O)(=O)CCCl)ncn1
InChIInChI=1S/C7H6ClN3O2S/c8-1-2-14(12,13)7-3-6(4-9)10-5-11-7/h3,5H,1-2H2
InChIKeyFUENHWBBJQPWTI-UHFFFAOYSA-N
XLogP0.36
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile?
The IUPAC name of 6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile (CID 130551418) is 6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile?
The canonical SMILES for 6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile is N#Cc1cc(S(=O)(=O)CCCl)ncn1.
What is the InChIKey of 6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile?
The InChIKey is FUENHWBBJQPWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O2S/c8-1-2-14(12,13)7-3-6(4-9)10-5-11-7/h3,5H,1-2H2.
What are the key properties of 6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile?
6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile has a molecular weight of 231.66 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 130551418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).