1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene

C10H12BrNO2S — CID 115558251

IUPAC1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
SMILESCCCSCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12BrNO2S/c1-2-5-15-7-8-3-4-9(11)10(6-8)12(13)14/h3-4,6H,2,5,7H2,1H3
InChIKeyJEPJBVYQLBDIAO-UHFFFAOYSA-N
MW290.18 g/mol
LogP4.00
Rot. Bonds5

About 1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene

1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene (PubChem CID 115558251) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
PubChem CID115558251
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
SMILESCCCSCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12BrNO2S/c1-2-5-15-7-8-3-4-9(11)10(6-8)12(13)14/h3-4,6H,2,5,7H2,1H3
InChIKeyJEPJBVYQLBDIAO-UHFFFAOYSA-N
XLogP4.00
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
CID 107747447
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine
CID 113335384
ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
CID 170885128
N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
CID 115660499
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
CID 113335380
1-bromo-4-(heptoxymethyl)-2-nitrobenzene
CID 113335357
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene (CID 115558251) is 1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene is CCCSCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene?
The InChIKey is JEPJBVYQLBDIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-2-5-15-7-8-3-4-9(11)10(6-8)12(13)14/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene?
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene has a molecular weight of 290.18 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene is sourced from PubChem (CID 115558251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).