2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene

C13H10BrNO3S — CID 91878905

IUPAC2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C13H10BrNO3S/c1-18-10-3-5-11(6-4-10)19-13-7-2-9(15(16)17)8-12(13)14/h2-8H,1H3
InChIKeyYBUJIOOJTRCCOH-UHFFFAOYSA-N
MW340.20 g/mol
LogP4.52
Rot. Bonds4

About 2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene

2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene (PubChem CID 91878905) has the molecular formula C13H10BrNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is 2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
PubChem CID91878905
Molecular FormulaC13H10BrNO3S
Molecular Weight340.20 g/mol
Exact Mass338.96
IUPAC Name2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C13H10BrNO3S/c1-18-10-3-5-11(6-4-10)19-13-7-2-9(15(16)17)8-12(13)14/h2-8H,1H3
InChIKeyYBUJIOOJTRCCOH-UHFFFAOYSA-N
XLogP4.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 54.52
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

2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
2-bromo-4-iodo-1-(4-nitrophenyl)sulfanylbenzene
CID 91877763
2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene
CID 91878897
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
3-(2-bromo-4-nitrophenyl)sulfanylphenol
CID 104590962
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
CID 62506493

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene?
The IUPAC name of 2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene (CID 91878905) is 2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene.
What is the SMILES notation for 2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene?
The canonical SMILES for 2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene is COc1ccc(Sc2ccc([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of 2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene?
The InChIKey is YBUJIOOJTRCCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S/c1-18-10-3-5-11(6-4-10)19-13-7-2-9(15(16)17)8-12(13)14/h2-8H,1H3.
What are the key properties of 2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene?
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene has a molecular weight of 340.20 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene is sourced from PubChem (CID 91878905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).