ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen

C8H12O3S — CID 157366635

IUPACethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen
SMILESC=COC(=O)[C@H]1[C@@H]2SC[C@@H](O)[C@@H]21.[H][H]
InChIInChI=1S/C8H10O3S.H2/c1-2-11-8(10)6-5-4(9)3-12-7(5)6;/h2,4-7,9H,1,3H2;1H/t4-,5-,6-,7-;/m1./s1
InChIKeyBJGKVSGPDFVVMJ-QKVQOOBNSA-N
MW188.25 g/mol
LogP0.64
Rot. Bonds2

About ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen

ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen (PubChem CID 157366635) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen
PubChem CID157366635
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Nameethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen
SMILESC=COC(=O)[C@H]1[C@@H]2SC[C@@H](O)[C@@H]21.[H][H]
InChIInChI=1S/C8H10O3S.H2/c1-2-11-8(10)6-5-4(9)3-12-7(5)6;/h2,4-7,9H,1,3H2;1H/t4-,5-,6-,7-;/m1./s1
InChIKeyBJGKVSGPDFVVMJ-QKVQOOBNSA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen with MolForge

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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-[(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
Ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 77214931
methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate
CID 101381735

Frequently Asked Questions

What is the IUPAC name of ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen?
The IUPAC name of ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen (CID 157366635) is ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen.
What is the SMILES notation for ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen?
The canonical SMILES for ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen is C=COC(=O)[C@H]1[C@@H]2SC[C@@H](O)[C@@H]21.[H][H].
What is the InChIKey of ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen?
The InChIKey is BJGKVSGPDFVVMJ-QKVQOOBNSA-N. The full InChI is InChI=1S/C8H10O3S.H2/c1-2-11-8(10)6-5-4(9)3-12-7(5)6;/h2,4-7,9H,1,3H2;1H/t4-,5-,6-,7-;/m1./s1.
What are the key properties of ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen?
ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen has a molecular weight of 188.25 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen is sourced from PubChem (CID 157366635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).