2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine

C11H16N2O4S — CID 81186554

IUPAC2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine
SMILESCOc1cc(CS(=O)C(C)CN)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4S/c1-8(6-12)18(16)7-9-3-10(13(14)15)5-11(4-9)17-2/h3-5,8H,6-7,12H2,1-2H3
InChIKeyQWMQMUZNUMZPPW-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.20
Rot. Bonds6

About 2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine

2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine (PubChem CID 81186554) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine.

Molecular Properties

Compound Name2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine
PubChem CID81186554
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine
SMILESCOc1cc(CS(=O)C(C)CN)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4S/c1-8(6-12)18(16)7-9-3-10(13(14)15)5-11(4-9)17-2/h3-5,8H,6-7,12H2,1-2H3
InChIKeyQWMQMUZNUMZPPW-UHFFFAOYSA-N
XLogP1.20
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 81166304
1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
CID 80744282
3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid
CID 112648773
3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 81145310
4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81193344
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
N-ethyl-1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanamine
CID 106797815
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 81166533
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine?
The IUPAC name of 2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine (CID 81186554) is 2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine.
What is the SMILES notation for 2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine?
The canonical SMILES for 2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine is COc1cc(CS(=O)C(C)CN)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine?
The InChIKey is QWMQMUZNUMZPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-8(6-12)18(16)7-9-3-10(13(14)15)5-11(4-9)17-2/h3-5,8H,6-7,12H2,1-2H3.
What are the key properties of 2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine?
2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine has a molecular weight of 272.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine is sourced from PubChem (CID 81186554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).