3-(3-methylphenoxy)thiolane-3-carboxylic acid

C12H14O3S — CID 82236589

IUPAC3-(3-methylphenoxy)thiolane-3-carboxylic acid
SMILESCc1cccc(OC2(C(=O)O)CCSC2)c1
InChIInChI=1S/C12H14O3S/c1-9-3-2-4-10(7-9)15-12(11(13)14)5-6-16-8-12/h2-4,7H,5-6,8H2,1H3,(H,13,14)
InChIKeyPBRIMVYNFYQFNF-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.33
Rot. Bonds3

About 3-(3-methylphenoxy)thiolane-3-carboxylic acid

3-(3-methylphenoxy)thiolane-3-carboxylic acid (PubChem CID 82236589) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(3-methylphenoxy)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylphenoxy)thiolane-3-carboxylic acid
PubChem CID82236589
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name3-(3-methylphenoxy)thiolane-3-carboxylic acid
SMILESCc1cccc(OC2(C(=O)O)CCSC2)c1
InChIInChI=1S/C12H14O3S/c1-9-3-2-4-10(7-9)15-12(11(13)14)5-6-16-8-12/h2-4,7H,5-6,8H2,1H3,(H,13,14)
InChIKeyPBRIMVYNFYQFNF-UHFFFAOYSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenoxy)cyclopropane-1-carboxylic acid
CID 83920700
4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 70711344
1-[(4-aminocyclohexyl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
CID 56883083
4-(3-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
CID 70788551
1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
CID 56900428
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
1-[3-(dimethylamino)phenoxy]cyclopentane-1-carboxylic acid
CID 82131344
4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 56890009
4-(3-formylphenoxy)oxane-4-carboxylic acid
CID 87405830
1-[2-(3-methylphenoxy)ethyl]cyclopentane-1-carboxylic acid
CID 82086841
1-(3-methylphenoxy)cyclobutan-1-amine
CID 46835645
[1-(3-methylphenoxy)cyclopropyl]methanamine
CID 83920734

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenoxy)thiolane-3-carboxylic acid?
The IUPAC name of 3-(3-methylphenoxy)thiolane-3-carboxylic acid (CID 82236589) is 3-(3-methylphenoxy)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(3-methylphenoxy)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(3-methylphenoxy)thiolane-3-carboxylic acid is Cc1cccc(OC2(C(=O)O)CCSC2)c1.
What is the InChIKey of 3-(3-methylphenoxy)thiolane-3-carboxylic acid?
The InChIKey is PBRIMVYNFYQFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9-3-2-4-10(7-9)15-12(11(13)14)5-6-16-8-12/h2-4,7H,5-6,8H2,1H3,(H,13,14).
What are the key properties of 3-(3-methylphenoxy)thiolane-3-carboxylic acid?
3-(3-methylphenoxy)thiolane-3-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenoxy)thiolane-3-carboxylic acid is sourced from PubChem (CID 82236589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).