N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine

C13H15N3O3S — CID 80725009

IUPACN-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESCC1(CNc2nc3ccc([N+](=O)[O-])cc3o2)CCCS1
InChIInChI=1S/C13H15N3O3S/c1-13(5-2-6-20-13)8-14-12-15-10-4-3-9(16(17)18)7-11(10)19-12/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyYSNAZVYFJFUENN-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.43
Rot. Bonds4

About N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine

N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 80725009) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
PubChem CID80725009
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESCC1(CNc2nc3ccc([N+](=O)[O-])cc3o2)CCCS1
InChIInChI=1S/C13H15N3O3S/c1-13(5-2-6-20-13)8-14-12-15-10-4-3-9(16(17)18)7-11(10)19-12/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyYSNAZVYFJFUENN-UHFFFAOYSA-N
XLogP3.43
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine (CID 80725009) is N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine is CC1(CNc2nc3ccc([N+](=O)[O-])cc3o2)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is YSNAZVYFJFUENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-13(5-2-6-20-13)8-14-12-15-10-4-3-9(16(17)18)7-11(10)19-12/h3-4,7H,2,5-6,8H2,1H3,(H,14,15).
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine?
N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 293.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 80725009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).