2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol

C12H15N3O4S — CID 106248244

IUPAC2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
SMILESCSCC(C)(O)CNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C12H15N3O4S/c1-12(16,7-20-2)6-13-11-14-10-8(15(17)18)4-3-5-9(10)19-11/h3-5,16H,6-7H2,1-2H3,(H,13,14)
InChIKeyDRTOITTXSUMHEH-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.26
Rot. Bonds6

About 2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol

2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol (PubChem CID 106248244) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
PubChem CID106248244
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
SMILESCSCC(C)(O)CNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C12H15N3O4S/c1-12(16,7-20-2)6-13-11-14-10-8(15(17)18)4-3-5-9(10)19-11/h3-5,16H,6-7H2,1-2H3,(H,13,14)
InChIKeyDRTOITTXSUMHEH-UHFFFAOYSA-N
XLogP2.26
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106148944
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79883534
N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 103353883
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884183
N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883210
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 79880909
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol?
The IUPAC name of 2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol (CID 106248244) is 2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol is CSCC(C)(O)CNc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of 2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol?
The InChIKey is DRTOITTXSUMHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-12(16,7-20-2)6-13-11-14-10-8(15(17)18)4-3-5-9(10)19-11/h3-5,16H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol?
2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol has a molecular weight of 297.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol is sourced from PubChem (CID 106248244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).