ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate

C15H26O5S — CID 106499952

IUPACethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CS(=O)C2CCOCC2)CC1
InChIInChI=1S/C15H26O5S/c1-2-20-14(16)12-3-7-15(17,8-4-12)11-21(18)13-5-9-19-10-6-13/h12-13,17H,2-11H2,1H3
InChIKeyKQSJKWWFTOAEPD-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.40
Rot. Bonds5

About ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate (PubChem CID 106499952) has the molecular formula C15H26O5S and a molecular weight of 318.44 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate
PubChem CID106499952
Molecular FormulaC15H26O5S
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Nameethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CS(=O)C2CCOCC2)CC1
InChIInChI=1S/C15H26O5S/c1-2-20-14(16)12-3-7-15(17,8-4-12)11-21(18)13-5-9-19-10-6-13/h12-13,17H,2-11H2,1H3
InChIKeyKQSJKWWFTOAEPD-UHFFFAOYSA-N
XLogP1.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate
CID 106498365
ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498847
ethyl 4-fluoro-4-methylcyclohexane-1-carboxylate;hydrofluoride
CID 143101970
ethyl 4-(oxan-4-ylamino)cyclohexane-1-carboxylate
CID 54866933
ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate
CID 165452802
ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
CID 106498025
ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
CID 118208123
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498540
ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497
ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate
CID 106498461
ethyl 4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 106498918

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate (CID 106499952) is ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CS(=O)C2CCOCC2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate?
The InChIKey is KQSJKWWFTOAEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5S/c1-2-20-14(16)12-3-7-15(17,8-4-12)11-21(18)13-5-9-19-10-6-13/h12-13,17H,2-11H2,1H3.
What are the key properties of ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate has a molecular weight of 318.44 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 106499952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).