3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid

C8H10O4S — CID 90739456

IUPAC3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
SMILESO=C(O)C1C2CSCC2C1C(=O)O
InChIInChI=1S/C8H10O4S/c9-7(10)5-3-1-13-2-4(3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)
InChIKeyVMJOCKSCVDTJCR-UHFFFAOYSA-N
MW202.23 g/mol
LogP0.38
Rot. Bonds2

About 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid

3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid (PubChem CID 90739456) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid.

Molecular Properties

Compound Name3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
PubChem CID90739456
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
SMILESO=C(O)C1C2CSCC2C1C(=O)O
InChIInChI=1S/C8H10O4S/c9-7(10)5-3-1-13-2-4(3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)
InChIKeyVMJOCKSCVDTJCR-UHFFFAOYSA-N
XLogP0.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S,6R,7S)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 139060519
(1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 10082748
Thiolane-2,3,4,5-tetracarboxylic acid
CID 21446310
Thiepane-2,3-dicarboxylic acid
CID 89873363
3,3-Dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 124150314
3,3,7-Trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 146350736
(1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 166754876
Thiepane-4,5-dicarboxylic acid
CID 84672404
(1S,5R,6R,7S)-7-(hydroxymethyl)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6-carboxylic acid
CID 97629207
(1R,5R,6R,7S)-7-(hydroxymethyl)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6-carboxylic acid
CID 97629208
(1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6-carboxylic acid
CID 99111106
(1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 102391909

Frequently Asked Questions

What is the IUPAC name of 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
The IUPAC name of 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid (CID 90739456) is 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid.
What is the SMILES notation for 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
The canonical SMILES for 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid is O=C(O)C1C2CSCC2C1C(=O)O.
What is the InChIKey of 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
The InChIKey is VMJOCKSCVDTJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c9-7(10)5-3-1-13-2-4(3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12).
What are the key properties of 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid has a molecular weight of 202.23 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid is sourced from PubChem (CID 90739456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).