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

C13H17NO3S — CID 62298355

IUPAC5-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESCc1cc(N)ccc1SCC1CCC(C(=O)O)O1
InChIInChI=1S/C13H17NO3S/c1-8-6-9(14)2-5-12(8)18-7-10-3-4-11(17-10)13(15)16/h2,5-6,10-11H,3-4,7,14H2,1H3,(H,15,16)
InChIKeyIDJCMOPRMIBTKN-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.30
Rot. Bonds4

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

5-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid (PubChem CID 62298355) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid
PubChem CID62298355
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name5-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESCc1cc(N)ccc1SCC1CCC(C(=O)O)O1
InChIInChI=1S/C13H17NO3S/c1-8-6-9(14)2-5-12(8)18-7-10-3-4-11(17-10)13(15)16/h2,5-6,10-11H,3-4,7,14H2,1H3,(H,15,16)
InChIKeyIDJCMOPRMIBTKN-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-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid (CID 62298355) is 5-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid is Cc1cc(N)ccc1SCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The InChIKey is IDJCMOPRMIBTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8-6-9(14)2-5-12(8)18-7-10-3-4-11(17-10)13(15)16/h2,5-6,10-11H,3-4,7,14H2,1H3,(H,15,16).
What are the key properties of 5-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
5-[(4-amino-2-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-[(4-amino-2-methylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62298355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).