1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol

C15H14BrNO3S — CID 114382675

IUPAC1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol
SMILESCC(O)c1cccc(SCc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14BrNO3S/c1-10(18)11-3-2-4-14(7-11)21-9-12-5-6-13(16)8-15(12)17(19)20/h2-8,10,18H,9H2,1H3
InChIKeyCPMZROUXXPUZHK-UHFFFAOYSA-N
MW368.25 g/mol
LogP4.70
Rot. Bonds5

About 1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol

1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol (PubChem CID 114382675) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is 1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol
PubChem CID114382675
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol
SMILESCC(O)c1cccc(SCc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14BrNO3S/c1-10(18)11-3-2-4-14(7-11)21-9-12-5-6-13(16)8-15(12)17(19)20/h2-8,10,18H,9H2,1H3
InChIKeyCPMZROUXXPUZHK-UHFFFAOYSA-N
XLogP4.70
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 54.70
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

3-[(4-bromo-2-nitrophenyl)methylsulfanyl]benzoic acid
CID 114380692
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687
1-[4-(3-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63835969
3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol
CID 114382423
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 114381702
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
1-[3-(naphthalen-1-ylmethylsulfanyl)phenyl]ethanol
CID 64664899
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
CID 114382465
1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol
CID 64666352

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol?
The IUPAC name of 1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol (CID 114382675) is 1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol.
What is the SMILES notation for 1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol?
The canonical SMILES for 1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol is CC(O)c1cccc(SCc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol?
The InChIKey is CPMZROUXXPUZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-10(18)11-3-2-4-14(7-11)21-9-12-5-6-13(16)8-15(12)17(19)20/h2-8,10,18H,9H2,1H3.
What are the key properties of 1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol?
1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol has a molecular weight of 368.25 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol is sourced from PubChem (CID 114382675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).