3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid

C10H14O3S — CID 146350736

IUPAC3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
SMILESCC1C(=O)C2C1SC(C)(C)C2C(=O)O
InChIInChI=1S/C10H14O3S/c1-4-7(11)5-6(9(12)13)10(2,3)14-8(4)5/h4-6,8H,1-3H3,(H,12,13)
InChIKeyBECCCCFUJWSCNI-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.42
Rot. Bonds1

About 3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid

3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid (PubChem CID 146350736) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid.

Molecular Properties

Compound Name3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
PubChem CID146350736
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
SMILESCC1C(=O)C2C1SC(C)(C)C2C(=O)O
InChIInChI=1S/C10H14O3S/c1-4-7(11)5-6(9(12)13)10(2,3)14-8(4)5/h4-6,8H,1-3H3,(H,12,13)
InChIKeyBECCCCFUJWSCNI-UHFFFAOYSA-N
XLogP1.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The IUPAC name of 3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid (CID 146350736) is 3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid.
What is the SMILES notation for 3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The canonical SMILES for 3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid is CC1C(=O)C2C1SC(C)(C)C2C(=O)O.
What is the InChIKey of 3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The InChIKey is BECCCCFUJWSCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-4-7(11)5-6(9(12)13)10(2,3)14-8(4)5/h4-6,8H,1-3H3,(H,12,13).
What are the key properties of 3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid has a molecular weight of 214.29 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid is sourced from PubChem (CID 146350736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).