2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine

C16H16N2O2S — CID 79960555

IUPAC2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine
SMILESCc1ccc(S(=O)Cc2nc3cc(N)ccc3o2)c(C)c1
InChIInChI=1S/C16H16N2O2S/c1-10-3-6-15(11(2)7-10)21(19)9-16-18-13-8-12(17)4-5-14(13)20-16/h3-8H,9,17H2,1-2H3
InChIKeyUNVHNTLMTRVDGI-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.33
Rot. Bonds3

About 2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine

2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine (PubChem CID 79960555) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine
PubChem CID79960555
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine
SMILESCc1ccc(S(=O)Cc2nc3cc(N)ccc3o2)c(C)c1
InChIInChI=1S/C16H16N2O2S/c1-10-3-6-15(11(2)7-10)21(19)9-16-18-13-8-12(17)4-5-14(13)20-16/h3-8H,9,17H2,1-2H3
InChIKeyUNVHNTLMTRVDGI-UHFFFAOYSA-N
XLogP3.33
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.33
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-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine (CID 79960555) is 2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine is Cc1ccc(S(=O)Cc2nc3cc(N)ccc3o2)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine?
The InChIKey is UNVHNTLMTRVDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10-3-6-15(11(2)7-10)21(19)9-16-18-13-8-12(17)4-5-14(13)20-16/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine?
2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine has a molecular weight of 300.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)sulfinylmethyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79960555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).