1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine

C11H15ClN2O3S — CID 81189929

IUPAC1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine
SMILESCC(C)(N)CS(=O)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O3S/c1-11(2,13)7-18(17)6-8-9(12)4-3-5-10(8)14(15)16/h3-5H,6-7,13H2,1-2H3
InChIKeyOQTBNNPUCQZLJY-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.23
Rot. Bonds5

About 1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine

1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine (PubChem CID 81189929) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is 1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine
PubChem CID81189929
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC Name1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine
SMILESCC(C)(N)CS(=O)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O3S/c1-11(2,13)7-18(17)6-8-9(12)4-3-5-10(8)14(15)16/h3-5H,6-7,13H2,1-2H3
InChIKeyOQTBNNPUCQZLJY-UHFFFAOYSA-N
XLogP2.23
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
3-(aminomethyl)-4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-ol
CID 65393412
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline
CID 81180362
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid
CID 55243229
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
3-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-1-amine
CID 81194712
2-[(2-chloro-6-nitrophenyl)methyl]-3-methylbutanoic acid
CID 55243228
1-chloro-2-methyl-3-nitrobenzene
CID 6740
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine (CID 81189929) is 1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine is CC(C)(N)CS(=O)Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine?
The InChIKey is OQTBNNPUCQZLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c1-11(2,13)7-18(17)6-8-9(12)4-3-5-10(8)14(15)16/h3-5H,6-7,13H2,1-2H3.
What are the key properties of 1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine?
1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine has a molecular weight of 290.77 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine is sourced from PubChem (CID 81189929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).