2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine

C12H16N2OS — CID 107747934

IUPAC2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine
SMILESCC(C)C(C)Sc1nc2c(N)cccc2o1
InChIInChI=1S/C12H16N2OS/c1-7(2)8(3)16-12-14-11-9(13)5-4-6-10(11)15-12/h4-8H,13H2,1-3H3
InChIKeySVWFWCJPLUBHKQ-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.55
Rot. Bonds3

About 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine

2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine (PubChem CID 107747934) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine
PubChem CID107747934
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine
SMILESCC(C)C(C)Sc1nc2c(N)cccc2o1
InChIInChI=1S/C12H16N2OS/c1-7(2)8(3)16-12-14-11-9(13)5-4-6-10(11)15-12/h4-8H,13H2,1-3H3
InChIKeySVWFWCJPLUBHKQ-UHFFFAOYSA-N
XLogP3.55
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.55
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-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine (CID 107747934) is 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine is CC(C)C(C)Sc1nc2c(N)cccc2o1.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine?
The InChIKey is SVWFWCJPLUBHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-7(2)8(3)16-12-14-11-9(13)5-4-6-10(11)15-12/h4-8H,13H2,1-3H3.
What are the key properties of 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine?
2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine has a molecular weight of 236.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 107747934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).