2-(4-phenylbutyl)thiolane-2-carboxylic acid

C15H20O2S — CID 114335015

IUPAC2-(4-phenylbutyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCCCc2ccccc2)CCCS1
InChIInChI=1S/C15H20O2S/c16-14(17)15(11-6-12-18-15)10-5-4-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,16,17)
InChIKeyBUEWOCMCGXYOIA-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.75
Rot. Bonds6

About 2-(4-phenylbutyl)thiolane-2-carboxylic acid

2-(4-phenylbutyl)thiolane-2-carboxylic acid (PubChem CID 114335015) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(4-phenylbutyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-phenylbutyl)thiolane-2-carboxylic acid
PubChem CID114335015
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name2-(4-phenylbutyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCCCc2ccccc2)CCCS1
InChIInChI=1S/C15H20O2S/c16-14(17)15(11-6-12-18-15)10-5-4-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,16,17)
InChIKeyBUEWOCMCGXYOIA-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid
CID 83174226
1-(4-phenylbutyl)cyclobutane-1-carboxylic acid
CID 114334159
1-(4-phenylbutyl)cyclopropane-1-carboxylic acid
CID 114334160
2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid
CID 83174393
2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid
CID 83173588
2-(4-methylpentyl)thiolane-2-carboxylic acid
CID 83173219
2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid
CID 83174314
2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid
CID 83173591
2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid
CID 83173223
2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid
CID 83174391
2-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane-2-carboxylic acid
CID 83173297
1-(1-aminocyclobutyl)-5-phenylpentan-2-one
CID 116591176

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(4-phenylbutyl)thiolane-2-carboxylic acid (CID 114335015) is 2-(4-phenylbutyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(4-phenylbutyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(4-phenylbutyl)thiolane-2-carboxylic acid is O=C(O)C1(CCCCc2ccccc2)CCCS1.
What is the InChIKey of 2-(4-phenylbutyl)thiolane-2-carboxylic acid?
The InChIKey is BUEWOCMCGXYOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c16-14(17)15(11-6-12-18-15)10-5-4-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,16,17).
What are the key properties of 2-(4-phenylbutyl)thiolane-2-carboxylic acid?
2-(4-phenylbutyl)thiolane-2-carboxylic acid has a molecular weight of 264.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 114335015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).