2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine

C11H14N2OS — CID 79884155

IUPAC2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine
SMILESCCC(C)Sc1nc2c(N)cccc2o1
InChIInChI=1S/C11H14N2OS/c1-3-7(2)15-11-13-10-8(12)5-4-6-9(10)14-11/h4-7H,3,12H2,1-2H3
InChIKeyLMMWJFZMTQNSCK-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.30
Rot. Bonds3

About 2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine

2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine (PubChem CID 79884155) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine
PubChem CID79884155
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine
SMILESCCC(C)Sc1nc2c(N)cccc2o1
InChIInChI=1S/C11H14N2OS/c1-3-7(2)15-11-13-10-8(12)5-4-6-9(10)14-11/h4-7H,3,12H2,1-2H3
InChIKeyLMMWJFZMTQNSCK-UHFFFAOYSA-N
XLogP3.30
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.30
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-ylsulfanyl-1,3-benzoxazol-4-amine?
The IUPAC name of 2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine (CID 79884155) is 2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine is CCC(C)Sc1nc2c(N)cccc2o1.
What is the InChIKey of 2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine?
The InChIKey is LMMWJFZMTQNSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-3-7(2)15-11-13-10-8(12)5-4-6-9(10)14-11/h4-7H,3,12H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine?
2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine has a molecular weight of 222.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79884155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).