2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine

C13H18N2O4S — CID 103411789

IUPAC2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine
SMILESCOCCOCCCS(=O)c1nc2ccc(N)cc2o1
InChIInChI=1S/C13H18N2O4S/c1-17-6-7-18-5-2-8-20(16)13-15-11-4-3-10(14)9-12(11)19-13/h3-4,9H,2,5-8,14H2,1H3
InChIKeyZJUNXKHCCRZILI-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.57
Rot. Bonds8

About 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine

2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine (PubChem CID 103411789) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine
PubChem CID103411789
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine
SMILESCOCCOCCCS(=O)c1nc2ccc(N)cc2o1
InChIInChI=1S/C13H18N2O4S/c1-17-6-7-18-5-2-8-20(16)13-15-11-4-3-10(14)9-12(11)19-13/h3-4,9H,2,5-8,14H2,1H3
InChIKeyZJUNXKHCCRZILI-UHFFFAOYSA-N
XLogP1.57
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine
CID 61490672
2-(4,4,4-trifluorobutylsulfinyl)-1,3-benzoxazol-6-amine
CID 115517945
4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile
CID 61366929
2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine
CID 103411788
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide
CID 61486762
2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine
CID 61367875
2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 61367490
3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline
CID 82841925
2-(butoxymethyl)-1,3-benzoxazol-6-amine
CID 79999890
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 115984133
2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 63984156
2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 102619649

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine (CID 103411789) is 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine is COCCOCCCS(=O)c1nc2ccc(N)cc2o1.
What is the InChIKey of 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine?
The InChIKey is ZJUNXKHCCRZILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-17-6-7-18-5-2-8-20(16)13-15-11-4-3-10(14)9-12(11)19-13/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine?
2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine has a molecular weight of 298.36 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 103411789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).