ethyl 5-hydroxythiane-2-carboxylate

C8H14O3S — CID 119053679

IUPACethyl 5-hydroxythiane-2-carboxylate
SMILESCCOC(=O)C1CCC(O)CS1
InChIInChI=1S/C8H14O3S/c1-2-11-8(10)7-4-3-6(9)5-12-7/h6-7,9H,2-5H2,1H3
InChIKeySBAHOLYMMKXUIG-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.81
Rot. Bonds2

About ethyl 5-hydroxythiane-2-carboxylate

ethyl 5-hydroxythiane-2-carboxylate (PubChem CID 119053679) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is ethyl 5-hydroxythiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxythiane-2-carboxylate
PubChem CID119053679
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nameethyl 5-hydroxythiane-2-carboxylate
SMILESCCOC(=O)C1CCC(O)CS1
InChIInChI=1S/C8H14O3S/c1-2-11-8(10)7-4-3-6(9)5-12-7/h6-7,9H,2-5H2,1H3
InChIKeySBAHOLYMMKXUIG-UHFFFAOYSA-N
XLogP0.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-3-hydroxythiane-2-carboxylate
CID 11789997
tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate
CID 135070078
6-(2-Carboxyethylsulfanyl)-5-hydroxyhexanoic acid
CID 13745121
6-[Bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997102
(4S,6R)-6-[bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997103
3-[(6-Oxooxan-2-yl)methylsulfanyl]propanoic acid
CID 53984164
Ethyl 4-hydroxythiane-2-carboxylate
CID 139880195
6-(3-Hydroxypropylsulfanylmethyl)oxan-2-one
CID 143265738
Ethyl 4-(2-bromo-1-hydroxyethyl)thietane-2-carboxylate
CID 156081962
(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid
CID 159953153
methyl (5S)-5-hydroxy-7-methylsulfanylheptanoate
CID 173551439
ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate
CID 10560210

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxythiane-2-carboxylate?
The IUPAC name of ethyl 5-hydroxythiane-2-carboxylate (CID 119053679) is ethyl 5-hydroxythiane-2-carboxylate.
What is the SMILES notation for ethyl 5-hydroxythiane-2-carboxylate?
The canonical SMILES for ethyl 5-hydroxythiane-2-carboxylate is CCOC(=O)C1CCC(O)CS1.
What is the InChIKey of ethyl 5-hydroxythiane-2-carboxylate?
The InChIKey is SBAHOLYMMKXUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-11-8(10)7-4-3-6(9)5-12-7/h6-7,9H,2-5H2,1H3.
What are the key properties of ethyl 5-hydroxythiane-2-carboxylate?
ethyl 5-hydroxythiane-2-carboxylate has a molecular weight of 190.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxythiane-2-carboxylate is sourced from PubChem (CID 119053679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).