1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine

C10H13BrN2O2S — CID 114381702

IUPAC1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
SMILESCC(N)CSCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O2S/c1-7(12)5-16-6-8-2-3-9(11)4-10(8)13(14)15/h2-4,7H,5-6,12H2,1H3
InChIKeyLSUYPKRKCQTLRL-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.94
Rot. Bonds5

About 1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine

1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine (PubChem CID 114381702) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine.

Molecular Properties

Compound Name1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
PubChem CID114381702
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Name1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
SMILESCC(N)CSCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O2S/c1-7(12)5-16-6-8-2-3-9(11)4-10(8)13(14)15/h2-4,7H,5-6,12H2,1H3
InChIKeyLSUYPKRKCQTLRL-UHFFFAOYSA-N
XLogP2.94
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.94
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

4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66217252
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
CID 114380683
methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate
CID 114381671
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66233499
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol
CID 114382675
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline
CID 114381678
4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline
CID 114381691
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-4-chloroaniline
CID 114381720

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine?
The IUPAC name of 1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine (CID 114381702) is 1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine.
What is the SMILES notation for 1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine?
The canonical SMILES for 1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine is CC(N)CSCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine?
The InChIKey is LSUYPKRKCQTLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c1-7(12)5-16-6-8-2-3-9(11)4-10(8)13(14)15/h2-4,7H,5-6,12H2,1H3.
What are the key properties of 1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine?
1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine has a molecular weight of 305.20 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine is sourced from PubChem (CID 114381702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).