5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid

C13H15NO4S — CID 102687584

IUPAC5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCSc1ccc(NC(=O)C2CCC(C(=O)O)O2)cc1
InChIInChI=1S/C13H15NO4S/c1-19-9-4-2-8(3-5-9)14-12(15)10-6-7-11(18-10)13(16)17/h2-5,10-11H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyDEBSKFPDKRVKDY-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.98
Rot. Bonds4

About 5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid

5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102687584) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102687584
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCSc1ccc(NC(=O)C2CCC(C(=O)O)O2)cc1
InChIInChI=1S/C13H15NO4S/c1-19-9-4-2-8(3-5-9)14-12(15)10-6-7-11(18-10)13(16)17/h2-5,10-11H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyDEBSKFPDKRVKDY-UHFFFAOYSA-N
XLogP1.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-5-[(4-propan-2-ylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944341
(2R,5S)-5-[[4-(dimethylamino)phenyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944542
(2R,5S)-5-(pyridin-4-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102944564
(2R,5S)-5-[(4-ethoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944299
(2R,5S)-5-[(4-propoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945175
(2R,5S)-5-[(3,5-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944368
N-(4-methylsulfanylphenyl)cyclopentanecarboxamide
CID 9153516
(2R,5S)-5-[(6-chloro-3-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945567
(2R,5S)-5-[(6-bromo-3-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 114051447
5-[(4-ethoxy-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688900
(2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945585
(2R,5S)-5-[(3-bromo-4-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945371

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid (CID 102687584) is 5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid is CSc1ccc(NC(=O)C2CCC(C(=O)O)O2)cc1.
What is the InChIKey of 5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is DEBSKFPDKRVKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-19-9-4-2-8(3-5-9)14-12(15)10-6-7-11(18-10)13(16)17/h2-5,10-11H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid?
5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102687584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).