5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid

C13H17NO3S — CID 55053885

IUPAC5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESCc1ccc(SCC2CCC(C(=O)O)O2)c(N)c1
InChIInChI=1S/C13H17NO3S/c1-8-2-5-12(10(14)6-8)18-7-9-3-4-11(17-9)13(15)16/h2,5-6,9,11H,3-4,7,14H2,1H3,(H,15,16)
InChIKeyAGTQFHJSMLUWTR-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.30
Rot. Bonds4

About 5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid

5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid (PubChem CID 55053885) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid
PubChem CID55053885
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESCc1ccc(SCC2CCC(C(=O)O)O2)c(N)c1
InChIInChI=1S/C13H17NO3S/c1-8-2-5-12(10(14)6-8)18-7-9-3-4-11(17-9)13(15)16/h2,5-6,9,11H,3-4,7,14H2,1H3,(H,15,16)
InChIKeyAGTQFHJSMLUWTR-UHFFFAOYSA-N
XLogP2.30
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid (CID 55053885) is 5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid is Cc1ccc(SCC2CCC(C(=O)O)O2)c(N)c1.
What is the InChIKey of 5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The InChIKey is AGTQFHJSMLUWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8-2-5-12(10(14)6-8)18-7-9-3-4-11(17-9)13(15)16/h2,5-6,9,11H,3-4,7,14H2,1H3,(H,15,16).
What are the key properties of 5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 55053885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).