2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine

C12H17N3O2S — CID 113490368

IUPAC2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine
SMILESCC(CCNc1nc2ccc(N)cc2o1)S(C)=O
InChIInChI=1S/C12H17N3O2S/c1-8(18(2)16)5-6-14-12-15-10-4-3-9(13)7-11(10)17-12/h3-4,7-8H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyPVHAMWXKLMXBLH-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.98
Rot. Bonds5

About 2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine

2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 113490368) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine
PubChem CID113490368
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine
SMILESCC(CCNc1nc2ccc(N)cc2o1)S(C)=O
InChIInChI=1S/C12H17N3O2S/c1-8(18(2)16)5-6-14-12-15-10-4-3-9(13)7-11(10)17-12/h3-4,7-8H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyPVHAMWXKLMXBLH-UHFFFAOYSA-N
XLogP1.98
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine (CID 113490368) is 2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine is CC(CCNc1nc2ccc(N)cc2o1)S(C)=O.
What is the InChIKey of 2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is PVHAMWXKLMXBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(18(2)16)5-6-14-12-15-10-4-3-9(13)7-11(10)17-12/h3-4,7-8H,5-6,13H2,1-2H3,(H,14,15).
What are the key properties of 2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine?
2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 267.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 113490368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).