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

C10H14N2O2S — CID 66217252

IUPAC1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
SMILESCC(N)CSCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O2S/c1-8(11)6-15-7-9-4-2-3-5-10(9)12(13)14/h2-5,8H,6-7,11H2,1H3
InChIKeyNREKFNULQFYJNX-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.18
Rot. Bonds5

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

1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine (PubChem CID 66217252) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
PubChem CID66217252
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
SMILESCC(N)CSCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O2S/c1-8(11)6-15-7-9-4-2-3-5-10(9)12(13)14/h2-5,8H,6-7,11H2,1H3
InChIKeyNREKFNULQFYJNX-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

1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 114381702
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543
4-methyl-3-[2-(2-nitrophenyl)ethyl]pentan-2-amine
CID 55146049
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
2-(2-aminopropylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 66219199
ethane;2-(2-methylhydrazinyl)-1-[(2-nitrophenyl)methylsulfanyl]pentan-3-one
CID 142239607
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
methanol;(2-nitrophenyl)methanol
CID 70046885
methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate
CID 66114664
1-(2-nitrophenyl)pentan-3-amine
CID 43370528
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine?
The IUPAC name of 1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine (CID 66217252) is 1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine.
What is the SMILES notation for 1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine?
The canonical SMILES for 1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine is CC(N)CSCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine?
The InChIKey is NREKFNULQFYJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-8(11)6-15-7-9-4-2-3-5-10(9)12(13)14/h2-5,8H,6-7,11H2,1H3.
What are the key properties of 1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine?
1-[(2-nitrophenyl)methylsulfanyl]propan-2-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 1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine is sourced from PubChem (CID 66217252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).