2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid

C14H18O2S — CID 83174391

IUPAC2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid
SMILESCc1cccc(C)c1CC1(C(=O)O)CCCS1
InChIInChI=1S/C14H18O2S/c1-10-5-3-6-11(2)12(10)9-14(13(15)16)7-4-8-17-14/h3,5-6H,4,7-9H2,1-2H3,(H,15,16)
InChIKeyDMASFAZGMWFRPT-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.20
Rot. Bonds3

About 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid

2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid (PubChem CID 83174391) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid
PubChem CID83174391
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid
SMILESCc1cccc(C)c1CC1(C(=O)O)CCCS1
InChIInChI=1S/C14H18O2S/c1-10-5-3-6-11(2)12(10)9-14(13(15)16)7-4-8-17-14/h3,5-6H,4,7-9H2,1-2H3,(H,15,16)
InChIKeyDMASFAZGMWFRPT-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid (CID 83174391) is 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid is Cc1cccc(C)c1CC1(C(=O)O)CCCS1.
What is the InChIKey of 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid?
The InChIKey is DMASFAZGMWFRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-10-5-3-6-11(2)12(10)9-14(13(15)16)7-4-8-17-14/h3,5-6H,4,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid?
2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid has a molecular weight of 250.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 83174391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).