3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide

C12H21IO3S — CID 114774398

IUPAC3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide
SMILESCC1CCC(OC2CS(=O)(=O)CC2I)CC1C
InChIInChI=1S/C12H21IO3S/c1-8-3-4-10(5-9(8)2)16-12-7-17(14,15)6-11(12)13/h8-12H,3-7H2,1-2H3
InChIKeyRGIWMGLIQKFOME-UHFFFAOYSA-N
MW372.27 g/mol
LogP2.43
Rot. Bonds2

About 3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide

3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide (PubChem CID 114774398) has the molecular formula C12H21IO3S and a molecular weight of 372.27 g/mol. Its IUPAC name is 3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide
PubChem CID114774398
Molecular FormulaC12H21IO3S
Molecular Weight372.27 g/mol
Exact Mass372.03
IUPAC Name3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide
SMILESCC1CCC(OC2CS(=O)(=O)CC2I)CC1C
InChIInChI=1S/C12H21IO3S/c1-8-3-4-10(5-9(8)2)16-12-7-17(14,15)6-11(12)13/h8-12H,3-7H2,1-2H3
InChIKeyRGIWMGLIQKFOME-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide?
The IUPAC name of 3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide (CID 114774398) is 3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide.
What is the SMILES notation for 3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide?
The canonical SMILES for 3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide is CC1CCC(OC2CS(=O)(=O)CC2I)CC1C.
What is the InChIKey of 3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide?
The InChIKey is RGIWMGLIQKFOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO3S/c1-8-3-4-10(5-9(8)2)16-12-7-17(14,15)6-11(12)13/h8-12H,3-7H2,1-2H3.
What are the key properties of 3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide?
3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide has a molecular weight of 372.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide is sourced from PubChem (CID 114774398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).