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

C10H13ClN2O3S — CID 81186504

IUPAC3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine
SMILESNCCCS(=O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3S/c11-9-2-3-10(13(14)15)8(6-9)7-17(16)5-1-4-12/h2-3,6H,1,4-5,7,12H2
InChIKeyZINXHEYDRGJZPD-UHFFFAOYSA-N
MW276.74 g/mol
LogP1.85
Rot. Bonds6

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

3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine (PubChem CID 81186504) has the molecular formula C10H13ClN2O3S and a molecular weight of 276.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine
PubChem CID81186504
Molecular FormulaC10H13ClN2O3S
Molecular Weight276.74 g/mol
Exact Mass276.03
IUPAC Name3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine
SMILESNCCCS(=O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3S/c11-9-2-3-10(13(14)15)8(6-9)7-17(16)5-1-4-12/h2-3,6H,1,4-5,7,12H2
InChIKeyZINXHEYDRGJZPD-UHFFFAOYSA-N
XLogP1.85
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 51.85
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

3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine
CID 114382844
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline
CID 81191534
4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline
CID 81175849
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
CID 171225953
N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697684
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 79580932
N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79039573
1-(5-chloro-2-nitrophenyl)-3-(4-fluorophenyl)propan-2-amine
CID 79556514
4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine
CID 103291326

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine (CID 81186504) is 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine is NCCCS(=O)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine?
The InChIKey is ZINXHEYDRGJZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3S/c11-9-2-3-10(13(14)15)8(6-9)7-17(16)5-1-4-12/h2-3,6H,1,4-5,7,12H2.
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine?
3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine has a molecular weight of 276.74 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine is sourced from PubChem (CID 81186504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).