1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene

C15H14BrNO3S — CID 67574968

IUPAC1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene
SMILESCOc1ccc(CSC(Br)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H14BrNO3S/c1-20-14-7-5-11(6-8-14)10-21-15(16)12-3-2-4-13(9-12)17(18)19/h2-9,15H,10H2,1H3
InChIKeyWFKZWDXWCAAIKT-UHFFFAOYSA-N
MW368.25 g/mol
LogP4.93
Rot. Bonds6

About 1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene

1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene (PubChem CID 67574968) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is 1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene
PubChem CID67574968
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene
SMILESCOc1ccc(CSC(Br)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H14BrNO3S/c1-20-14-7-5-11(6-8-14)10-21-15(16)12-3-2-4-13(9-12)17(18)19/h2-9,15H,10H2,1H3
InChIKeyWFKZWDXWCAAIKT-UHFFFAOYSA-N
XLogP4.93
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene
CID 41258841
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
CID 11110943
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene
CID 141445508
N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine
CID 18334142
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid
CID 50901821
1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol
CID 165037710
(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene?
The IUPAC name of 1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene (CID 67574968) is 1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene.
What is the SMILES notation for 1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene?
The canonical SMILES for 1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene is COc1ccc(CSC(Br)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene?
The InChIKey is WFKZWDXWCAAIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-20-14-7-5-11(6-8-14)10-21-15(16)12-3-2-4-13(9-12)17(18)19/h2-9,15H,10H2,1H3.
What are the key properties of 1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene?
1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene has a molecular weight of 368.25 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene is sourced from PubChem (CID 67574968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).