3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one

C11H13NO3S — CID 79518893

IUPAC3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one
SMILESCOc1ccc(N)c(SC2CCOC2=O)c1
InChIInChI=1S/C11H13NO3S/c1-14-7-2-3-8(12)10(6-7)16-9-4-5-15-11(9)13/h2-3,6,9H,4-5,12H2,1H3
InChIKeyMHFURRRGVSRCCV-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.68
Rot. Bonds3

About 3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one

3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one (PubChem CID 79518893) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one
PubChem CID79518893
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one
SMILESCOc1ccc(N)c(SC2CCOC2=O)c1
InChIInChI=1S/C11H13NO3S/c1-14-7-2-3-8(12)10(6-7)16-9-4-5-15-11(9)13/h2-3,6,9H,4-5,12H2,1H3
InChIKeyMHFURRRGVSRCCV-UHFFFAOYSA-N
XLogP1.68
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one?
The IUPAC name of 3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one (CID 79518893) is 3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one.
What is the SMILES notation for 3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one?
The canonical SMILES for 3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one is COc1ccc(N)c(SC2CCOC2=O)c1.
What is the InChIKey of 3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one?
The InChIKey is MHFURRRGVSRCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-14-7-2-3-8(12)10(6-7)16-9-4-5-15-11(9)13/h2-3,6,9H,4-5,12H2,1H3.
What are the key properties of 3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one?
3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one has a molecular weight of 239.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one is sourced from PubChem (CID 79518893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).