4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole

C11H15IN2OS — CID 79911649

IUPAC4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole
SMILESIc1cnn(C2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C11H15IN2OS/c12-9-6-13-14(7-9)10-1-3-15-11(5-10)2-4-16-8-11/h6-7,10H,1-5,8H2
InChIKeyTZYQVWPYUKLDBW-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.71
Rot. Bonds1

About 4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole

4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole (PubChem CID 79911649) has the molecular formula C11H15IN2OS and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole.

Molecular Properties

Compound Name4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole
PubChem CID79911649
Molecular FormulaC11H15IN2OS
Molecular Weight350.23 g/mol
Exact Mass349.99
IUPAC Name4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole
SMILESIc1cnn(C2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C11H15IN2OS/c12-9-6-13-14(7-9)10-1-3-15-11(5-10)2-4-16-8-11/h6-7,10H,1-5,8H2
InChIKeyTZYQVWPYUKLDBW-UHFFFAOYSA-N
XLogP2.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.71
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

1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonyl chloride
CID 79911466
5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one
CID 114553630
N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919706
1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-2-amine
CID 79919128
2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
CID 79910318
N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 79910305
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)imidazole-4-sulfonamide
CID 81341137
N-methyl-1-[3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methanamine
CID 79922823
methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate
CID 103108026
4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
CID 79909044
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344151
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79919153

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole?
The IUPAC name of 4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole (CID 79911649) is 4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole.
What is the SMILES notation for 4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole?
The canonical SMILES for 4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole is Ic1cnn(C2CCOC3(CCSC3)C2)c1.
What is the InChIKey of 4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole?
The InChIKey is TZYQVWPYUKLDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2OS/c12-9-6-13-14(7-9)10-1-3-15-11(5-10)2-4-16-8-11/h6-7,10H,1-5,8H2.
What are the key properties of 4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole?
4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole has a molecular weight of 350.23 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole is sourced from PubChem (CID 79911649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).