2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine

C10H14N2O2S — CID 66217864

IUPAC2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
SMILESCC(CN)SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O2S/c1-8(6-11)15-7-9-3-2-4-10(5-9)12(13)14/h2-5,8H,6-7,11H2,1H3
InChIKeyWYYVJCVLXBQDHS-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.18
Rot. Bonds5

About 2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine

2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine (PubChem CID 66217864) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
PubChem CID66217864
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
SMILESCC(CN)SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O2S/c1-8(6-11)15-7-9-3-2-4-10(5-9)12(13)14/h2-5,8H,6-7,11H2,1H3
InChIKeyWYYVJCVLXBQDHS-UHFFFAOYSA-N
XLogP2.18
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.18
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-[(3-nitrophenyl)methylsulfanyl]butan-1-amine
CID 66230941
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
2-methyl-N-(2-methylpropyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 52525630
1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene
CID 41258841
N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442158
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide
CID 120505135
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine (CID 66217864) is 2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine is CC(CN)SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine?
The InChIKey is WYYVJCVLXBQDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-8(6-11)15-7-9-3-2-4-10(5-9)12(13)14/h2-5,8H,6-7,11H2,1H3.
What are the key properties of 2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine?
2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine has a molecular weight of 226.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66217864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).