4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid

C6H8O3S — CID 21474826

IUPAC4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)C12CC1C(O)CS2
InChIInChI=1S/C6H8O3S/c7-4-2-10-6(5(8)9)1-3(4)6/h3-4,7H,1-2H2,(H,8,9)
InChIKeyMMTFTVYOKYXLEZ-UHFFFAOYSA-N
MW160.19 g/mol
LogP-0.06
Rot. Bonds1

About 4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid

4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 21474826) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID21474826
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)C12CC1C(O)CS2
InChIInChI=1S/C6H8O3S/c7-4-2-10-6(5(8)9)1-3(4)6/h3-4,7H,1-2H2,(H,8,9)
InChIKeyMMTFTVYOKYXLEZ-UHFFFAOYSA-N
XLogP-0.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid (CID 21474826) is 4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid is O=C(O)C12CC1C(O)CS2.
What is the InChIKey of 4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is MMTFTVYOKYXLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c7-4-2-10-6(5(8)9)1-3(4)6/h3-4,7H,1-2H2,(H,8,9).
What are the key properties of 4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid?
4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 160.19 g/mol, XLogP of -0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 21474826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).