2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol

C19H20BrCl2FO2S — CID 144573183

IUPAC2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol
SMILESFC1CC(COCc2ccc(Cl)cc2)SC1Br.OCc1ccc(Cl)cc1
InChIInChI=1S/C12H13BrClFOS.C7H7ClO/c13-12-11(15)5-10(17-12)7-16-6-8-1-3-9(14)4-2-8;8-7-3-1-6(5-9)2-4-7/h1-4,10-12H,5-7H2;1-4,9H,5H2
InChIKeyJVPBOCQHORCESK-UHFFFAOYSA-N
MW482.24 g/mol
LogP6.25
Rot. Bonds5

About 2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol

2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol (PubChem CID 144573183) has the molecular formula C19H20BrCl2FO2S and a molecular weight of 482.24 g/mol. Its IUPAC name is 2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol.

Molecular Properties

Compound Name2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol
PubChem CID144573183
Molecular FormulaC19H20BrCl2FO2S
Molecular Weight482.24 g/mol
Exact Mass479.97
IUPAC Name2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol
SMILESFC1CC(COCc2ccc(Cl)cc2)SC1Br.OCc1ccc(Cl)cc1
InChIInChI=1S/C12H13BrClFOS.C7H7ClO/c13-12-11(15)5-10(17-12)7-16-6-8-1-3-9(14)4-2-8;8-7-3-1-6(5-9)2-4-7/h1-4,10-12H,5-7H2;1-4,9H,5H2
InChIKeyJVPBOCQHORCESK-UHFFFAOYSA-N
XLogP6.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.24
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-ol
CID 144573190
(3S)-3-fluoro-2-methyl-5-[(4-methylphenyl)methoxymethyl]thiolane;(4-methylphenyl)methanol
CID 144573136
3-fluoro-5-[(4-methylphenyl)methoxymethyl]thiolan-2-ol
CID 144573143
[(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate
CID 118336357
[(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 135013187
[4-[(4-chlorophenyl)methyl]phenyl]methanol
CID 22408254
[4-[2-(4-chlorophenyl)ethyl]phenyl]methanol
CID 118032824
[4-(pyrrolidin-2-ylmethoxymethyl)phenyl]methanol
CID 106937811
cyclohexyl 2-[(4-chlorophenyl)methoxymethyl]cyclopropane-1-carboxylate
CID 139988314
2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane
CID 163898082
1-chloro-4-[(4-iodophenyl)methoxymethyl]benzene
CID 65490741
(4-chlorophenyl)methanol;4-methylphenol
CID 158049041

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol?
The IUPAC name of 2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol (CID 144573183) is 2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol.
What is the SMILES notation for 2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol?
The canonical SMILES for 2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol is FC1CC(COCc2ccc(Cl)cc2)SC1Br.OCc1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol?
The InChIKey is JVPBOCQHORCESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFOS.C7H7ClO/c13-12-11(15)5-10(17-12)7-16-6-8-1-3-9(14)4-2-8;8-7-3-1-6(5-9)2-4-7/h1-4,10-12H,5-7H2;1-4,9H,5H2.
What are the key properties of 2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol?
2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol has a molecular weight of 482.24 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolane;(4-chlorophenyl)methanol is sourced from PubChem (CID 144573183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).