(4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid

C8H12O3S — CID 66902463

IUPAC(4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12SCC(O)C1[C@H]2C(=O)O
InChIInChI=1S/C8H12O3S/c1-2-8-5(4(9)3-12-8)6(8)7(10)11/h4-6,9H,2-3H2,1H3,(H,10,11)/t4?,5?,6-,8?/m0/s1
InChIKeyHSIZVMBDAIGJSF-VFNIIQBPSA-N
MW188.25 g/mol
LogP0.57
Rot. Bonds2

About (4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid

(4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 66902463) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID66902463
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12SCC(O)C1[C@H]2C(=O)O
InChIInChI=1S/C8H12O3S/c1-2-8-5(4(9)3-12-8)6(8)7(10)11/h4-6,9H,2-3H2,1H3,(H,10,11)/t4?,5?,6-,8?/m0/s1
InChIKeyHSIZVMBDAIGJSF-VFNIIQBPSA-N
XLogP0.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
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
Ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 77214931
3-[(3R,4S)-4-hydroxythiolan-3-yl]propanoic acid
CID 96227204
3-[(3R,4R)-4-hydroxythiolan-3-yl]propanoic acid
CID 96227206
3-[(3R,4R)-4-hydroxythian-3-yl]propanoic acid
CID 96238495

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid (CID 66902463) is (4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid is CCC12SCC(O)C1[C@H]2C(=O)O.
What is the InChIKey of (4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is HSIZVMBDAIGJSF-VFNIIQBPSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-8-5(4(9)3-12-8)6(8)7(10)11/h4-6,9H,2-3H2,1H3,(H,10,11)/t4?,5?,6-,8?/m0/s1.
What are the key properties of (4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
(4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 188.25 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 66902463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).