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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Related Compounds

3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide
CID 114774333
4-(3,4-dimethylcyclohexyl)oxy-1,2-dimethylcyclohexane
CID 90160887
4-(3,4-dimethylcyclohexyl)oxy-1,2-dimethylcyclohexane;ethane
CID 153365262
2-(3,4-dimethylcyclohexyl)oxycyclooctan-1-amine
CID 64747111
4-(3,4-dimethylcyclohexyl)oxy-3-methylpiperidine
CID 64744399
4-(3-aminocyclopentyl)oxy-1,1-dioxothiolan-3-ol
CID 106940532
3-bromo-4-(3,5-dimethylcyclohexyl)oxythiolane 1,1-dioxide
CID 114774338
3-(3,4-dimethylcyclohexyl)oxyazetidine
CID 64744582
6-(3,4-dimethylcyclohexyl)oxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64745151
2-(3,4-dimethylcyclohexyl)oxy-4-propan-2-ylcyclohexan-1-amine
CID 64746723
3-(3,4-dimethylcyclohexyl)oxy-2-propoxycyclobutan-1-one
CID 114018828
methyl 4-(3,4-dimethylcyclohexyl)oxycyclohexane-1-carboxylate
CID 114450729

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).