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

C12H21IO3S — CID 114774333

IUPAC3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide
SMILESCCC1CCCC(OC2CS(=O)(=O)CC2I)C1
InChIInChI=1S/C12H21IO3S/c1-2-9-4-3-5-10(6-9)16-12-8-17(14,15)7-11(12)13/h9-12H,2-8H2,1H3
InChIKeyWOUBFKLUWWPMKV-UHFFFAOYSA-N
MW372.27 g/mol
LogP2.57
Rot. Bonds3

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

3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide (PubChem CID 114774333) has the molecular formula C12H21IO3S and a molecular weight of 372.27 g/mol. Its IUPAC name is 3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide
PubChem CID114774333
Molecular FormulaC12H21IO3S
Molecular Weight372.27 g/mol
Exact Mass372.03
IUPAC Name3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide
SMILESCCC1CCCC(OC2CS(=O)(=O)CC2I)C1
InChIInChI=1S/C12H21IO3S/c1-2-9-4-3-5-10(6-9)16-12-8-17(14,15)7-11(12)13/h9-12H,2-8H2,1H3
InChIKeyWOUBFKLUWWPMKV-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 52.57
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-(3,4-dimethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide
CID 114774398
3-(3-ethylcyclohexyl)oxy-4-methylpiperidine
CID 102954193
(3S)-1-ethoxy-3-ethylcyclohexane
CID 144585145
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-3-ethylcyclohexane
CID 66346004
N-[4-(3-ethylcyclohexyl)oxycyclohexylidene]hydroxylamine
CID 113414265
trans-(1S,3S)-1-ethyl-3-propan-2-yloxycyclohexane
CID 177191810
(5S)-2-ethyl-5-[(1S)-3-ethylcyclohexyl]oxyoxane
CID 121307560
1-(3-ethylcyclohexyl)oxyspiro[3.4]octan-3-one
CID 66368096
2-ethyl-3-(3-ethylcyclohexyl)oxy-2-methylcyclobutan-1-ol
CID 66345654
2-cyclobutyloxy-4-propylcyclohexan-1-ol
CID 62140098
(3-ethylcyclohexyl) (2R)-2-aminopropanoate
CID 78967083
(3-ethylcyclohexyl) 2-methylidenebutanoate
CID 156770755

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide?
The IUPAC name of 3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide (CID 114774333) is 3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide.
What is the SMILES notation for 3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide?
The canonical SMILES for 3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide is CCC1CCCC(OC2CS(=O)(=O)CC2I)C1.
What is the InChIKey of 3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide?
The InChIKey is WOUBFKLUWWPMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO3S/c1-2-9-4-3-5-10(6-9)16-12-8-17(14,15)7-11(12)13/h9-12H,2-8H2,1H3.
What are the key properties of 3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide?
3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide has a molecular weight of 372.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylcyclohexyl)oxy-4-iodothiolane 1,1-dioxide is sourced from PubChem (CID 114774333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).