1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol

C14H12BrNO3S — CID 63813423

IUPAC1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
SMILESCC(O)c1ccc(Sc2ccccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrNO3S/c1-9(17)10-6-7-14(12(8-10)16(18)19)20-13-5-3-2-4-11(13)15/h2-9,17H,1H3
InChIKeyPWVWPMZUUKQBML-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.56
Rot. Bonds4

About 1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol

1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol (PubChem CID 63813423) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
PubChem CID63813423
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
SMILESCC(O)c1ccc(Sc2ccccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrNO3S/c1-9(17)10-6-7-14(12(8-10)16(18)19)20-13-5-3-2-4-11(13)15/h2-9,17H,1H3
InChIKeyPWVWPMZUUKQBML-UHFFFAOYSA-N
XLogP4.56
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.56
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

1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968
1-[4-(3-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63835969
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
(1S)-1-[3-bromo-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370338
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 78952061
(1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol
CID 55238144
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 63835088
(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol
CID 78952066
(1R)-1-[2-(2-nitrophenyl)sulfanylphenyl]ethanol
CID 55240820
(1S)-1-[3-bromo-4-(2-methoxyphenyl)sulfanylphenyl]ethanol
CID 78951620
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol?
The IUPAC name of 1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol (CID 63813423) is 1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol is CC(O)c1ccc(Sc2ccccc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol?
The InChIKey is PWVWPMZUUKQBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-9(17)10-6-7-14(12(8-10)16(18)19)20-13-5-3-2-4-11(13)15/h2-9,17H,1H3.
What are the key properties of 1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol?
1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol has a molecular weight of 354.23 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol is sourced from PubChem (CID 63813423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).