5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid

C13H22O2S — CID 142139251

IUPAC5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid
SMILESCC1(C)C2CC(CCCCC(=O)O)SC1C2
InChIInChI=1S/C13H22O2S/c1-13(2)9-7-10(16-11(13)8-9)5-3-4-6-12(14)15/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyUPVPJUPFWWUPLW-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.55
Rot. Bonds5

About 5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid

5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid (PubChem CID 142139251) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid.

Molecular Properties

Compound Name5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid
PubChem CID142139251
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid
SMILESCC1(C)C2CC(CCCCC(=O)O)SC1C2
InChIInChI=1S/C13H22O2S/c1-13(2)9-7-10(16-11(13)8-9)5-3-4-6-12(14)15/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyUPVPJUPFWWUPLW-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic 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 5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid?
The IUPAC name of 5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid (CID 142139251) is 5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid.
What is the SMILES notation for 5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid?
The canonical SMILES for 5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid is CC1(C)C2CC(CCCCC(=O)O)SC1C2.
What is the InChIKey of 5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid?
The InChIKey is UPVPJUPFWWUPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-13(2)9-7-10(16-11(13)8-9)5-3-4-6-12(14)15/h9-11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid?
5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid has a molecular weight of 242.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid is sourced from PubChem (CID 142139251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).