2-butoxy-4-methylsulfonylbenzonitrile

C12H15NO3S — CID 59169933

IUPAC2-butoxy-4-methylsulfonylbenzonitrile
SMILESCCCCOc1cc(S(C)(=O)=O)ccc1C#N
InChIInChI=1S/C12H15NO3S/c1-3-4-7-16-12-8-11(17(2,14)15)6-5-10(12)9-13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyXAJUIENSMPMDBF-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.14
Rot. Bonds5

About 2-butoxy-4-methylsulfonylbenzonitrile

2-butoxy-4-methylsulfonylbenzonitrile (PubChem CID 59169933) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-butoxy-4-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-butoxy-4-methylsulfonylbenzonitrile
PubChem CID59169933
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-butoxy-4-methylsulfonylbenzonitrile
SMILESCCCCOc1cc(S(C)(=O)=O)ccc1C#N
InChIInChI=1S/C12H15NO3S/c1-3-4-7-16-12-8-11(17(2,14)15)6-5-10(12)9-13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyXAJUIENSMPMDBF-UHFFFAOYSA-N
XLogP2.14
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butoxy-4-methylsulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-methylsulfonylbenzonitrile?
The IUPAC name of 2-butoxy-4-methylsulfonylbenzonitrile (CID 59169933) is 2-butoxy-4-methylsulfonylbenzonitrile.
What is the SMILES notation for 2-butoxy-4-methylsulfonylbenzonitrile?
The canonical SMILES for 2-butoxy-4-methylsulfonylbenzonitrile is CCCCOc1cc(S(C)(=O)=O)ccc1C#N.
What is the InChIKey of 2-butoxy-4-methylsulfonylbenzonitrile?
The InChIKey is XAJUIENSMPMDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-4-7-16-12-8-11(17(2,14)15)6-5-10(12)9-13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-butoxy-4-methylsulfonylbenzonitrile?
2-butoxy-4-methylsulfonylbenzonitrile has a molecular weight of 253.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-methylsulfonylbenzonitrile is sourced from PubChem (CID 59169933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).