1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene

C14H12BrNO3S — CID 65325750

IUPAC1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESCOc1ccc(Br)c(CSc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H12BrNO3S/c1-19-12-4-7-14(15)10(8-12)9-20-13-5-2-11(3-6-13)16(17)18/h2-8H,9H2,1H3
InChIKeyLHCZTUUKZFTRAL-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.66
Rot. Bonds5

About 1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene

1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene (PubChem CID 65325750) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene
PubChem CID65325750
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESCOc1ccc(Br)c(CSc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H12BrNO3S/c1-19-12-4-7-14(15)10(8-12)9-20-13-5-2-11(3-6-13)16(17)18/h2-8H,9H2,1H3
InChIKeyLHCZTUUKZFTRAL-UHFFFAOYSA-N
XLogP4.66
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.66
H-Bond Donors ≤ 50
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-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene
CID 65325949
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
CID 102765714
[3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]phenyl]methanol
CID 66346606
1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene
CID 8864507
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
1-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65326046
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545
4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
CID 26971612
1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65325800

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene (CID 65325750) is 1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene is COc1ccc(Br)c(CSc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene?
The InChIKey is LHCZTUUKZFTRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-19-12-4-7-14(15)10(8-12)9-20-13-5-2-11(3-6-13)16(17)18/h2-8H,9H2,1H3.
What are the key properties of 1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene?
1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene has a molecular weight of 354.23 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 65325750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).