ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate

C15H29IO5S — CID 177324918

IUPACethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate
SMILESCC(C)(OI)OC(=O)COCC1CCC(CO)CC1.CCS
InChIInChI=1S/C13H23IO5.C2H6S/c1-13(2,19-14)18-12(16)9-17-8-11-5-3-10(7-15)4-6-11;1-2-3/h10-11,15H,3-9H2,1-2H3;3H,2H2,1H3
InChIKeyZLNLTBYZHCCNGG-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.38
Rot. Bonds7

About ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate

ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate (PubChem CID 177324918) has the molecular formula C15H29IO5S and a molecular weight of 448.36 g/mol. Its IUPAC name is ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate.

Molecular Properties

Compound Nameethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate
PubChem CID177324918
Molecular FormulaC15H29IO5S
Molecular Weight448.36 g/mol
Exact Mass448.08
IUPAC Nameethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate
SMILESCC(C)(OI)OC(=O)COCC1CCC(CO)CC1.CCS
InChIInChI=1S/C13H23IO5.C2H6S/c1-13(2,19-14)18-12(16)9-17-8-11-5-3-10(7-15)4-6-11;1-2-3/h10-11,15H,3-9H2,1-2H3;3H,2H2,1H3
InChIKeyZLNLTBYZHCCNGG-UHFFFAOYSA-N
XLogP3.38
TPSA64.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate with MolForge

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Related Compounds

tert-butyl 2-(cyclopentylmethoxy)acetate
CID 174164235
(methylideneamino) 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate
CID 129169154
ethoxyethane;[4-(hydroxymethyl)cyclohexyl]methanol
CID 71186530
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
CID 15349892
acetic acid;ethyl 2-(piperidin-4-ylmethoxy)acetate
CID 131719663
tert-butyl carbamate;(4-propylcyclohexyl)methanol
CID 174436433
1-(cyclohexylmethoxy)-3,3-dimethylbutan-2-one
CID 62383747
[4-(methoxymethyl)cyclohexyl]methanol
CID 19938783
2-[[2-(cyclopropylmethoxy)acetyl]-methylamino]-2-methylpropanoic acid
CID 119200322
N-methyl-2-(piperidin-4-ylmethoxy)acetamide
CID 39062927
2-ethoxy-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958052
[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
CID 170233398

Frequently Asked Questions

What is the IUPAC name of ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate?
The IUPAC name of ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate (CID 177324918) is ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate.
What is the SMILES notation for ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate?
The canonical SMILES for ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate is CC(C)(OI)OC(=O)COCC1CCC(CO)CC1.CCS.
What is the InChIKey of ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate?
The InChIKey is ZLNLTBYZHCCNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO5.C2H6S/c1-13(2,19-14)18-12(16)9-17-8-11-5-3-10(7-15)4-6-11;1-2-3/h10-11,15H,3-9H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate?
ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate has a molecular weight of 448.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethiol;2-iodooxypropan-2-yl 2-[[4-(hydroxymethyl)cyclohexyl]methoxy]acetate is sourced from PubChem (CID 177324918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).