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

C12H14ClNO3S — CID 62298354

IUPAC5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESNc1ccc(SCC2CCC(C(=O)O)O2)c(Cl)c1
InChIInChI=1S/C12H14ClNO3S/c13-9-5-7(14)1-4-11(9)18-6-8-2-3-10(17-8)12(15)16/h1,4-5,8,10H,2-3,6,14H2,(H,15,16)
InChIKeyXSCSQBMURQBAHS-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.65
Rot. Bonds4

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

5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid (PubChem CID 62298354) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
PubChem CID62298354
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESNc1ccc(SCC2CCC(C(=O)O)O2)c(Cl)c1
InChIInChI=1S/C12H14ClNO3S/c13-9-5-7(14)1-4-11(9)18-6-8-2-3-10(17-8)12(15)16/h1,4-5,8,10H,2-3,6,14H2,(H,15,16)
InChIKeyXSCSQBMURQBAHS-UHFFFAOYSA-N
XLogP2.65
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.65
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-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid (CID 62298354) is 5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid is Nc1ccc(SCC2CCC(C(=O)O)O2)c(Cl)c1.
What is the InChIKey of 5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The InChIKey is XSCSQBMURQBAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c13-9-5-7(14)1-4-11(9)18-6-8-2-3-10(17-8)12(15)16/h1,4-5,8,10H,2-3,6,14H2,(H,15,16).
What are the key properties of 5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
5-[(4-amino-2-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid has a molecular weight of 287.77 g/mol, XLogP of 2.65, 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-chlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62298354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).