2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid

C16H22O2S — CID 83173307

IUPAC2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CC2(C(=O)O)CCCS2)cc1
InChIInChI=1S/C16H22O2S/c1-15(2,3)13-7-5-12(6-8-13)11-16(14(17)18)9-4-10-19-16/h5-8H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyBJRWIPFCCZLCLG-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.88
Rot. Bonds3

About 2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid

2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid (PubChem CID 83173307) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid
PubChem CID83173307
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CC2(C(=O)O)CCCS2)cc1
InChIInChI=1S/C16H22O2S/c1-15(2,3)13-7-5-12(6-8-13)11-16(14(17)18)9-4-10-19-16/h5-8H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyBJRWIPFCCZLCLG-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid
CID 83173591
2-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane-2-carboxylic acid
CID 83173297
2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid
CID 83174314
2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid
CID 83173223
2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid
CID 83174391
2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid
CID 102879867
[1-[(4-tert-butylphenyl)methyl]cyclopentyl]methanol
CID 66026781
2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid
CID 83174226
2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid
CID 107057541
2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid
CID 104813031
1-[(4-tert-butylphenyl)methyl]cycloheptan-1-ol
CID 65147243
1-[1-[(4-tert-butylphenyl)methyl]cyclopropyl]ethanol
CID 106798247

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid (CID 83173307) is 2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid is CC(C)(C)c1ccc(CC2(C(=O)O)CCCS2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid?
The InChIKey is BJRWIPFCCZLCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-15(2,3)13-7-5-12(6-8-13)11-16(14(17)18)9-4-10-19-16/h5-8H,4,9-11H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid?
2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid has a molecular weight of 278.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 83173307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).