6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one

C12H14INO4S — CID 106735178

IUPAC6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
SMILESCCCS(=O)(=O)CCn1c(=O)oc2cc(I)ccc21
InChIInChI=1S/C12H14INO4S/c1-2-6-19(16,17)7-5-14-10-4-3-9(13)8-11(10)18-12(14)15/h3-4,8H,2,5-7H2,1H3
InChIKeyBVQVCLYXPDYJBH-UHFFFAOYSA-N
MW395.22 g/mol
LogP2.02
Rot. Bonds5

About 6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one

6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one (PubChem CID 106735178) has the molecular formula C12H14INO4S and a molecular weight of 395.22 g/mol. Its IUPAC name is 6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
PubChem CID106735178
Molecular FormulaC12H14INO4S
Molecular Weight395.22 g/mol
Exact Mass394.97
IUPAC Name6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
SMILESCCCS(=O)(=O)CCn1c(=O)oc2cc(I)ccc21
InChIInChI=1S/C12H14INO4S/c1-2-6-19(16,17)7-5-14-10-4-3-9(13)8-11(10)18-12(14)15/h3-4,8H,2,5-7H2,1H3
InChIKeyBVQVCLYXPDYJBH-UHFFFAOYSA-N
XLogP2.02
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787233
5-amino-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724662
5-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787557
3-propyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299003
6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one
CID 79788147
6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724688
6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349
3-[(3,4-dichlorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 79787232
6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 63444087
6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300066
N-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 46346439

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one (CID 106735178) is 6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one is CCCS(=O)(=O)CCn1c(=O)oc2cc(I)ccc21.
What is the InChIKey of 6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one?
The InChIKey is BVQVCLYXPDYJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4S/c1-2-6-19(16,17)7-5-14-10-4-3-9(13)8-11(10)18-12(14)15/h3-4,8H,2,5-7H2,1H3.
What are the key properties of 6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one?
6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one has a molecular weight of 395.22 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 106735178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).