2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol

C9H10BrFOS — CID 43502496

IUPAC2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol
SMILESOCCSCc1ccc(F)c(Br)c1
InChIInChI=1S/C9H10BrFOS/c10-8-5-7(1-2-9(8)11)6-13-4-3-12/h1-2,5,12H,3-4,6H2
InChIKeyCUBXBFYBBGPYTM-UHFFFAOYSA-N
MW265.15 g/mol
LogP2.81
Rot. Bonds4

About 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol

2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol (PubChem CID 43502496) has the molecular formula C9H10BrFOS and a molecular weight of 265.15 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol
PubChem CID43502496
Molecular FormulaC9H10BrFOS
Molecular Weight265.15 g/mol
Exact Mass263.96
IUPAC Name2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol
SMILESOCCSCc1ccc(F)c(Br)c1
InChIInChI=1S/C9H10BrFOS/c10-8-5-7(1-2-9(8)11)6-13-4-3-12/h1-2,5,12H,3-4,6H2
InChIKeyCUBXBFYBBGPYTM-UHFFFAOYSA-N
XLogP2.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene
CID 63458736
4-[(3-bromo-4-fluorophenyl)methylsulfanyl]butan-2-amine
CID 66232791
2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441515
(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233243
2-bromo-1-fluoro-4-[(2-methylphenyl)methylsulfanylmethyl]benzene
CID 55192429
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene
CID 112736331
(3-bromo-4-fluorophenyl)methylboronic acid
CID 63701989
[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384694
2-[(4-aminophenyl)methylsulfanyl]ethanol
CID 43617415
2-bromo-4-[(2,5-dichlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193000
2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol
CID 79445490

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol (CID 43502496) is 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol is OCCSCc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol?
The InChIKey is CUBXBFYBBGPYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFOS/c10-8-5-7(1-2-9(8)11)6-13-4-3-12/h1-2,5,12H,3-4,6H2.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol?
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol has a molecular weight of 265.15 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol is sourced from PubChem (CID 43502496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).