3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C8H10O2S — CID 68583638

IUPAC3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1C2C=CC(S2)C1C(=O)O
InChIInChI=1S/C8H10O2S/c1-4-5-2-3-6(11-5)7(4)8(9)10/h2-7H,1H3,(H,9,10)
InChIKeyYXZVBDZYJOCIMT-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.38
Rot. Bonds1

About 3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 68583638) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is 3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID68583638
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1C2C=CC(S2)C1C(=O)O
InChIInChI=1S/C8H10O2S/c1-4-5-2-3-6(11-5)7(4)8(9)10/h2-7H,1H3,(H,9,10)
InChIKeyYXZVBDZYJOCIMT-UHFFFAOYSA-N
XLogP1.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 68583638) is 3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1C2C=CC(S2)C1C(=O)O.
What is the InChIKey of 3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YXZVBDZYJOCIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-4-5-2-3-6(11-5)7(4)8(9)10/h2-7H,1H3,(H,9,10).
What are the key properties of 3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 170.23 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 68583638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).