3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide

C13H13IN2O2S — CID 79787504

IUPAC3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2cc(-c3ccccc3I)cn2)C1
InChIInChI=1S/C13H13IN2O2S/c14-13-4-2-1-3-12(13)10-7-15-16(8-10)11-5-6-19(17,18)9-11/h1-4,7-8,11H,5-6,9H2
InChIKeyAKLYLEVVZPWTFX-UHFFFAOYSA-N
MW388.23 g/mol
LogP2.51
Rot. Bonds2

About 3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide

3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 79787504) has the molecular formula C13H13IN2O2S and a molecular weight of 388.23 g/mol. Its IUPAC name is 3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID79787504
Molecular FormulaC13H13IN2O2S
Molecular Weight388.23 g/mol
Exact Mass387.97
IUPAC Name3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2cc(-c3ccccc3I)cn2)C1
InChIInChI=1S/C13H13IN2O2S/c14-13-4-2-1-3-12(13)10-7-15-16(8-10)11-5-6-19(17,18)9-11/h1-4,7-8,11H,5-6,9H2
InChIKeyAKLYLEVVZPWTFX-UHFFFAOYSA-N
XLogP2.51
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline
CID 63338604
3-[4-(4-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 79784925
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide
CID 84734851
1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide
CID 2765020
2-(1-cycloheptylpyrazol-4-yl)aniline
CID 82927063
(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 97049415
1-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-ol
CID 62729829
3-pyrazol-1-ylthiolane 1,1-dioxide
CID 43531677
1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine
CID 96540875
(3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 99775691

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide (CID 79787504) is 3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(n2cc(-c3ccccc3I)cn2)C1.
What is the InChIKey of 3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is AKLYLEVVZPWTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O2S/c14-13-4-2-1-3-12(13)10-7-15-16(8-10)11-5-6-19(17,18)9-11/h1-4,7-8,11H,5-6,9H2.
What are the key properties of 3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide?
3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 388.23 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79787504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).