6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one

C14H18BrNO4S — CID 104521568

IUPAC6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(Br)C(C)S(C)(=O)=O)ccc21
InChIInChI=1S/C14H18BrNO4S/c1-4-7-16-11-6-5-10(8-12(11)20-14(16)17)13(15)9(2)21(3,18)19/h5-6,8-9,13H,4,7H2,1-3H3
InChIKeyQYXNZSRXEBULFG-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.87
Rot. Bonds5

About 6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one

6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one (PubChem CID 104521568) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
PubChem CID104521568
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(Br)C(C)S(C)(=O)=O)ccc21
InChIInChI=1S/C14H18BrNO4S/c1-4-7-16-11-6-5-10(8-12(11)20-14(16)17)13(15)9(2)21(3,18)19/h5-6,8-9,13H,4,7H2,1-3H3
InChIKeyQYXNZSRXEBULFG-UHFFFAOYSA-N
XLogP2.87
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.87
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-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one (CID 104521568) is 6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(Br)C(C)S(C)(=O)=O)ccc21.
What is the InChIKey of 6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is QYXNZSRXEBULFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-4-7-16-11-6-5-10(8-12(11)20-14(16)17)13(15)9(2)21(3,18)19/h5-6,8-9,13H,4,7H2,1-3H3.
What are the key properties of 6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one?
6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 376.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 104521568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).