(2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane

C11H12BrFOS — CID 22869816

IUPAC(2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane
SMILESFc1ccc(SC[C@@H]2C[C@H](Br)CO2)cc1
InChIInChI=1S/C11H12BrFOS/c12-8-5-10(14-6-8)7-15-11-3-1-9(13)2-4-11/h1-4,8,10H,5-7H2/t8-,10-/m0/s1
InChIKeyCZLIYRCTLIEEMI-WPRPVWTQSA-N
MW291.19 g/mol
LogP3.47
Rot. Bonds3

About (2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane

(2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane (PubChem CID 22869816) has the molecular formula C11H12BrFOS and a molecular weight of 291.19 g/mol. Its IUPAC name is (2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane.

Molecular Properties

Compound Name(2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane
PubChem CID22869816
Molecular FormulaC11H12BrFOS
Molecular Weight291.19 g/mol
Exact Mass289.98
IUPAC Name(2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane
SMILESFc1ccc(SC[C@@H]2C[C@H](Br)CO2)cc1
InChIInChI=1S/C11H12BrFOS/c12-8-5-10(14-6-8)7-15-11-3-1-9(13)2-4-11/h1-4,8,10H,5-7H2/t8-,10-/m0/s1
InChIKeyCZLIYRCTLIEEMI-WPRPVWTQSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenylthio)tetrahydrofuran
CID 361776
2-[(Phenylsulfanyl)methyl]tetrahydrofuran
CID 3337920
4-Bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane
CID 18923978
4-Bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane
CID 18924031
2-(4-Fluorophenyl)sulfanyl-2-methyloxolane
CID 22070997
(2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane
CID 22869815
2-(3-Fluorophenyl)sulfanyloxane
CID 53483236
S-[(3R,5S)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate
CID 57227863
2-[(4-Fluorophenyl)sulfonylmethyl]oxolane
CID 60454201
cis-(+/-)-4-Bromo-2-[[(4-fluorophenyl)sulfonyl]methyl]tetrahydrofuran
CID 86750318
Ethanethioic acid trans-(+/-)-S-[5-[[(4-fluorophenyl)thio]methyl]tetrahydro-3-furanyl]ester
CID 86750751
(2,4-Difluorophenyl) 2-(oxolan-2-yl)ethanedithioate
CID 88060986

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane?
The IUPAC name of (2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane (CID 22869816) is (2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane.
What is the SMILES notation for (2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane?
The canonical SMILES for (2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane is Fc1ccc(SC[C@@H]2C[C@H](Br)CO2)cc1.
What is the InChIKey of (2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane?
The InChIKey is CZLIYRCTLIEEMI-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H12BrFOS/c12-8-5-10(14-6-8)7-15-11-3-1-9(13)2-4-11/h1-4,8,10H,5-7H2/t8-,10-/m0/s1.
What are the key properties of (2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane?
(2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane has a molecular weight of 291.19 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-bromo-2-[(4-fluorophenyl)sulfanylmethyl]oxolane is sourced from PubChem (CID 22869816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).