toluene;2-tritiopropanoic acid

C10H14O2 — CID 161222842

IUPACtoluene;2-tritiopropanoic acid
SMILESCc1ccccc1.[3H]C(C)C(=O)O
InChIInChI=1S/C7H8.C3H6O2/c1-7-5-3-2-4-6-7;1-2-3(4)5/h2-6H,1H3;2H2,1H3,(H,4,5)/i;2T
InChIKeyUXSZWPCJYFEYRW-IIVVCMKJSA-N
MW168.23 g/mol
LogP2.48
Rot. Bonds1

About toluene;2-tritiopropanoic acid

toluene;2-tritiopropanoic acid (PubChem CID 161222842) has the molecular formula C10H14O2 and a molecular weight of 168.23 g/mol. Its IUPAC name is toluene;2-tritiopropanoic acid.

Molecular Properties

Compound Nametoluene;2-tritiopropanoic acid
PubChem CID161222842
Molecular FormulaC10H14O2
Molecular Weight168.23 g/mol
Exact Mass168.11
IUPAC Nametoluene;2-tritiopropanoic acid
SMILESCc1ccccc1.[3H]C(C)C(=O)O
InChIInChI=1S/C7H8.C3H6O2/c1-7-5-3-2-4-6-7;1-2-3(4)5/h2-6H,1H3;2H2,1H3,(H,4,5)/i;2T
InChIKeyUXSZWPCJYFEYRW-IIVVCMKJSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze toluene;2-tritiopropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

methanol;propanoic acid;toluene
CID 70424209
pentanedioic acid;toluene
CID 159822689
butan-2-one;methanol;toluene
CID 23136147
propane;toluene
CID 91263172
benzene;propane;toluene
CID 91053661
propane;toluene
CID 91364516
azane;ethanol;toluene
CID 131739211
ethanol;toluene;trihydrochloride
CID 175328160
acetic acid;benzene;ethane;toluene
CID 90764441
acetic acid;toluene;hydrate
CID 158738724
ethane;propane;toluene
CID 54475116
ethane;propane;toluene
CID 91304114

Frequently Asked Questions

What is the IUPAC name of toluene;2-tritiopropanoic acid?
The IUPAC name of toluene;2-tritiopropanoic acid (CID 161222842) is toluene;2-tritiopropanoic acid.
What is the SMILES notation for toluene;2-tritiopropanoic acid?
The canonical SMILES for toluene;2-tritiopropanoic acid is Cc1ccccc1.[3H]C(C)C(=O)O.
What is the InChIKey of toluene;2-tritiopropanoic acid?
The InChIKey is UXSZWPCJYFEYRW-IIVVCMKJSA-N. The full InChI is InChI=1S/C7H8.C3H6O2/c1-7-5-3-2-4-6-7;1-2-3(4)5/h2-6H,1H3;2H2,1H3,(H,4,5)/i;2T.
What are the key properties of toluene;2-tritiopropanoic acid?
toluene;2-tritiopropanoic acid has a molecular weight of 168.23 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for toluene;2-tritiopropanoic acid is sourced from PubChem (CID 161222842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).