3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine

C12H14N2O4S — CID 81433092

IUPAC3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine
SMILESCS(=O)(=O)c1ccc2oc(C3(N)CCOC3)nc2c1
InChIInChI=1S/C12H14N2O4S/c1-19(15,16)8-2-3-10-9(6-8)14-11(18-10)12(13)4-5-17-7-12/h2-3,6H,4-5,7,13H2,1H3
InChIKeyPZOTXGIFQHOYBD-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.81
Rot. Bonds2

About 3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine

3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine (PubChem CID 81433092) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine.

Molecular Properties

Compound Name3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine
PubChem CID81433092
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine
SMILESCS(=O)(=O)c1ccc2oc(C3(N)CCOC3)nc2c1
InChIInChI=1S/C12H14N2O4S/c1-19(15,16)8-2-3-10-9(6-8)14-11(18-10)12(13)4-5-17-7-12/h2-3,6H,4-5,7,13H2,1H3
InChIKeyPZOTXGIFQHOYBD-UHFFFAOYSA-N
XLogP0.81
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine?
The IUPAC name of 3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine (CID 81433092) is 3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine.
What is the SMILES notation for 3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine?
The canonical SMILES for 3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine is CS(=O)(=O)c1ccc2oc(C3(N)CCOC3)nc2c1.
What is the InChIKey of 3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine?
The InChIKey is PZOTXGIFQHOYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-19(15,16)8-2-3-10-9(6-8)14-11(18-10)12(13)4-5-17-7-12/h2-3,6H,4-5,7,13H2,1H3.
What are the key properties of 3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine?
3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine has a molecular weight of 282.32 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)oxolan-3-amine is sourced from PubChem (CID 81433092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).