ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate

C8H12O3S — CID 77214931

IUPACethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2SCC(O)C21
InChIInChI=1S/C8H12O3S/c1-2-11-8(10)6-5-4(9)3-12-7(5)6/h4-7,9H,2-3H2,1H3
InChIKeyZOFMWONIDXBIJK-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.27
Rot. Bonds2

About ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate

ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 77214931) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID77214931
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Nameethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2SCC(O)C21
InChIInChI=1S/C8H12O3S/c1-2-11-8(10)6-5-4(9)3-12-7(5)6/h4-7,9H,2-3H2,1H3
InChIKeyZOFMWONIDXBIJK-UHFFFAOYSA-N
XLogP0.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 10679169
4-Hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid
CID 21474826
ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 59712938
Ethyl(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 66902461
(4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 66902463
methyl 2-[(1R,4S,5S,6R)-4-hydroxy-6-methyl-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
CID 66908453
methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
CID 67560382
(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 68592409
ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen
CID 157366635
(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid
CID 159953153
methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate
CID 101381735
tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate
CID 101381736

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate (CID 77214931) is ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2SCC(O)C21.
What is the InChIKey of ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is ZOFMWONIDXBIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-11-8(10)6-5-4(9)3-12-7(5)6/h4-7,9H,2-3H2,1H3.
What are the key properties of ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate?
ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 188.25 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 77214931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).