2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one

C12H14INO3S — CID 147429687

IUPAC2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCI
InChIInChI=1S/C12H14INO3S/c13-8-4-1-5-9-14-12(15)10-6-2-3-7-11(10)18(14,16)17/h2-3,6-7H,1,4-5,8-9H2
InChIKeyDUBWWDLTTRNDCV-UHFFFAOYSA-N
MW379.22 g/mol
LogP2.44
Rot. Bonds5

About 2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 147429687) has the molecular formula C12H14INO3S and a molecular weight of 379.22 g/mol. Its IUPAC name is 2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID147429687
Molecular FormulaC12H14INO3S
Molecular Weight379.22 g/mol
Exact Mass378.97
IUPAC Name2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCI
InChIInChI=1S/C12H14INO3S/c13-8-4-1-5-9-14-12(15)10-6-2-3-7-11(10)18(14,16)17/h2-3,6-7H,1,4-5,8-9H2
InChIKeyDUBWWDLTTRNDCV-UHFFFAOYSA-N
XLogP2.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride
CID 131472183
2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 25018867
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60672790
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 118724839
2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 134142049
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 147429687) is 2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCCCI.
What is the InChIKey of 2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is DUBWWDLTTRNDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO3S/c13-8-4-1-5-9-14-12(15)10-6-2-3-7-11(10)18(14,16)17/h2-3,6-7H,1,4-5,8-9H2.
What are the key properties of 2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 379.22 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 147429687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).