2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine

C12H16N2O2S — CID 79972162

IUPAC2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine
SMILESCCC(C)S(=O)Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C12H16N2O2S/c1-3-8(2)17(15)7-12-14-10-6-9(13)4-5-11(10)16-12/h4-6,8H,3,7,13H2,1-2H3
InChIKeyCPLNDKRDQXGVRF-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.46
Rot. Bonds4

About 2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine

2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine (PubChem CID 79972162) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine
PubChem CID79972162
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine
SMILESCCC(C)S(=O)Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C12H16N2O2S/c1-3-8(2)17(15)7-12-14-10-6-9(13)4-5-11(10)16-12/h4-6,8H,3,7,13H2,1-2H3
InChIKeyCPLNDKRDQXGVRF-UHFFFAOYSA-N
XLogP2.46
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine (CID 79972162) is 2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine is CCC(C)S(=O)Cc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine?
The InChIKey is CPLNDKRDQXGVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-8(2)17(15)7-12-14-10-6-9(13)4-5-11(10)16-12/h4-6,8H,3,7,13H2,1-2H3.
What are the key properties of 2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine?
2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine has a molecular weight of 252.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfinylmethyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79972162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).