(1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid

C10H14O3S — CID 166754876

IUPAC(1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
SMILESC[C@@H]1C(=O)C2C(C(=O)O)C(C)(C)S[C@@H]21
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)/t4-,5?,6?,8-/m1/s1
InChIKeyBECCCCFUJWSCNI-LVHTXCCMSA-N
MW214.29 g/mol
LogP1.42
Rot. Bonds1

About (1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid

(1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid (PubChem CID 166754876) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is (1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid.

Molecular Properties

Compound Name(1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
PubChem CID166754876
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name(1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
SMILESC[C@@H]1C(=O)C2C(C(=O)O)C(C)(C)S[C@@H]21
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)/t4-,5?,6?,8-/m1/s1
InChIKeyBECCCCFUJWSCNI-LVHTXCCMSA-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 (1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The IUPAC name of (1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid (CID 166754876) is (1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid.
What is the SMILES notation for (1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The canonical SMILES for (1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid is C[C@@H]1C(=O)C2C(C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The InChIKey is BECCCCFUJWSCNI-LVHTXCCMSA-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)/t4-,5?,6?,8-/m1/s1.
What are the key properties of (1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
(1R,7R)-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 (1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid is sourced from PubChem (CID 166754876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).