2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid

C12H13BrO2S — CID 83173591

IUPAC2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cc2)CCCS1
InChIInChI=1S/C12H13BrO2S/c13-10-4-2-9(3-5-10)8-12(11(14)15)6-1-7-16-12/h2-5H,1,6-8H2,(H,14,15)
InChIKeyKVNHYHWZWLLYBH-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.34
Rot. Bonds3

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

2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid (PubChem CID 83173591) has the molecular formula C12H13BrO2S and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid
PubChem CID83173591
Molecular FormulaC12H13BrO2S
Molecular Weight301.20 g/mol
Exact Mass299.98
IUPAC Name2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cc2)CCCS1
InChIInChI=1S/C12H13BrO2S/c13-10-4-2-9(3-5-10)8-12(11(14)15)6-1-7-16-12/h2-5H,1,6-8H2,(H,14,15)
InChIKeyKVNHYHWZWLLYBH-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid
CID 83173307
2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid
CID 104813031
2-(2,3-dihydro-1H-inden-5-ylmethyl)thiolane-2-carboxylic acid
CID 83173297
2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid
CID 83174391
2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid
CID 83173223
2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid
CID 83173851
2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid
CID 102879867
2-[(2,5-dimethylphenyl)methyl]thiolane-2-carboxylic acid
CID 83174492
2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid
CID 83174226
2-(4-phenylbutyl)thiolane-2-carboxylic acid
CID 114335015
2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid
CID 83174314
1-[(4-bromophenyl)methyl]cyclopentan-1-amine
CID 60798345

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid (CID 83173591) is 2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid is O=C(O)C1(Cc2ccc(Br)cc2)CCCS1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid?
The InChIKey is KVNHYHWZWLLYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2S/c13-10-4-2-9(3-5-10)8-12(11(14)15)6-1-7-16-12/h2-5H,1,6-8H2,(H,14,15).
What are the key properties of 2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid?
2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid has a molecular weight of 301.20 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 83173591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).