7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid

C12H18O4S — CID 67744536

IUPAC7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid
SMILESO=C(O)CCSCC1(C(=O)O)C2CCC1CC2
InChIInChI=1S/C12H18O4S/c13-10(14)5-6-17-7-12(11(15)16)8-1-2-9(12)4-3-8/h8-9H,1-7H2,(H,13,14)(H,15,16)
InChIKeyGGWCMQKXKVCZHR-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.09
Rot. Bonds6

About 7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid

7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid (PubChem CID 67744536) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid.

Molecular Properties

Compound Name7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid
PubChem CID67744536
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid
SMILESO=C(O)CCSCC1(C(=O)O)C2CCC1CC2
InChIInChI=1S/C12H18O4S/c13-10(14)5-6-17-7-12(11(15)16)8-1-2-9(12)4-3-8/h8-9H,1-7H2,(H,13,14)(H,15,16)
InChIKeyGGWCMQKXKVCZHR-UHFFFAOYSA-N
XLogP2.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid?
The IUPAC name of 7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid (CID 67744536) is 7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid.
What is the SMILES notation for 7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid?
The canonical SMILES for 7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid is O=C(O)CCSCC1(C(=O)O)C2CCC1CC2.
What is the InChIKey of 7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid?
The InChIKey is GGWCMQKXKVCZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c13-10(14)5-6-17-7-12(11(15)16)8-1-2-9(12)4-3-8/h8-9H,1-7H2,(H,13,14)(H,15,16).
What are the key properties of 7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid?
7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid is sourced from PubChem (CID 67744536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).