methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate

C8H12O3S — CID 67560382

IUPACmethyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)C[C@H]1[C@@H]2SC[C@@H](O)[C@H]12
InChIInChI=1S/C8H12O3S/c1-11-6(10)2-4-7-5(9)3-12-8(4)7/h4-5,7-9H,2-3H2,1H3/t4-,5-,7+,8+/m1/s1
InChIKeyCWGFQHRYPQQYIP-KYNKHSRBSA-N
MW188.25 g/mol
LogP0.27
Rot. Bonds2

About methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate

methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 67560382) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID67560382
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Namemethyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)C[C@H]1[C@@H]2SC[C@@H](O)[C@H]12
InChIInChI=1S/C8H12O3S/c1-11-6(10)2-4-7-5(9)3-12-8(4)7/h4-5,7-9H,2-3H2,1H3/t4-,5-,7+,8+/m1/s1
InChIKeyCWGFQHRYPQQYIP-KYNKHSRBSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate (CID 67560382) is methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)C[C@H]1[C@@H]2SC[C@@H](O)[C@H]12.
What is the InChIKey of methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is CWGFQHRYPQQYIP-KYNKHSRBSA-N. The full InChI is InChI=1S/C8H12O3S/c1-11-6(10)2-4-7-5(9)3-12-8(4)7/h4-5,7-9H,2-3H2,1H3/t4-,5-,7+,8+/m1/s1.
What are the key properties of methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate 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 methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 67560382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).