2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine

C11H14N2O2S — CID 79972352

IUPAC2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine
SMILESCCCS(=O)Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C11H14N2O2S/c1-2-5-16(14)7-11-13-9-6-8(12)3-4-10(9)15-11/h3-4,6H,2,5,7,12H2,1H3
InChIKeyDEOWDHSDDWNJAA-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.07
Rot. Bonds4

About 2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine

2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine (PubChem CID 79972352) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine
PubChem CID79972352
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine
SMILESCCCS(=O)Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C11H14N2O2S/c1-2-5-16(14)7-11-13-9-6-8(12)3-4-10(9)15-11/h3-4,6H,2,5,7,12H2,1H3
InChIKeyDEOWDHSDDWNJAA-UHFFFAOYSA-N
XLogP2.07
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine
CID 79972162
2-(3-methylbutylsulfinylmethyl)-1,3-benzoxazol-6-amine
CID 107753899
2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine
CID 79960555
2-(pentoxymethyl)-1,3-benzoxazol-5-amine
CID 79972338
2-(pentylsulfanylmethyl)-1,3-benzoxazol-5-amine
CID 107748465
methyl 2-(5-amino-1,3-benzoxazol-2-yl)acetate
CID 131332887
2-heptan-4-yl-1,3-benzoxazol-5-amine
CID 79022123
2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine
CID 61367140
2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79964558
2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 63984156
2-[(2-ethylimidazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79964489
2-[[1-methoxypropan-2-yl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964731

Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine (CID 79972352) is 2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine is CCCS(=O)Cc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine?
The InChIKey is DEOWDHSDDWNJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-2-5-16(14)7-11-13-9-6-8(12)3-4-10(9)15-11/h3-4,6H,2,5,7,12H2,1H3.
What are the key properties of 2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine?
2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine has a molecular weight of 238.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfinylmethyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79972352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).