1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol

C14H10BrClF2OS — CID 107540962

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol
SMILESOC(CSc1ccccc1Cl)c1ccc(F)c(F)c1Br
InChIInChI=1S/C14H10BrClF2OS/c15-13-8(5-6-10(17)14(13)18)11(19)7-20-12-4-2-1-3-9(12)16/h1-6,11,19H,7H2
InChIKeyHMEWMFFNRMPKIR-UHFFFAOYSA-N
MW379.65 g/mol
LogP5.21
Rot. Bonds4

About 1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol

1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol (PubChem CID 107540962) has the molecular formula C14H10BrClF2OS and a molecular weight of 379.65 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol
PubChem CID107540962
Molecular FormulaC14H10BrClF2OS
Molecular Weight379.65 g/mol
Exact Mass377.93
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol
SMILESOC(CSc1ccccc1Cl)c1ccc(F)c(F)c1Br
InChIInChI=1S/C14H10BrClF2OS/c15-13-8(5-6-10(17)14(13)18)11(19)7-20-12-4-2-1-3-9(12)16/h1-6,11,19H,7H2
InChIKeyHMEWMFFNRMPKIR-UHFFFAOYSA-N
XLogP5.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.65
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-chlorophenyl)sulfanyl-1-hydroxyethyl]phenol
CID 66153915
2-(2-bromophenyl)sulfanyl-1-(2-chlorophenyl)ethanol
CID 66145607
1-(2-bromo-3,4-difluorophenyl)-2-(4-chlorophenyl)ethanol
CID 107538431
2-(2-chlorophenyl)sulfanyl-1-(5-fluoro-2-methylphenyl)ethanol
CID 66153341
2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 66140362
1-(2-bromo-3,4-difluorophenyl)-3-phenylpropan-1-ol
CID 107538484
(2-bromo-3,4-difluorophenyl)-(2-chlorophenyl)methanamine
CID 107538716
2-(2-chlorophenyl)sulfanyl-1-(2,3-difluorophenyl)ethanamine
CID 66141187
1-(2-chlorophenyl)sulfanyl-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 66143233
3-(2-chlorophenyl)sulfanylpropane-1,2-diol
CID 78912037
1-(2-bromo-3,4-difluorophenyl)-2-(3-bromo-4-fluorophenyl)ethanol
CID 107538257
1-(2,4-dimethylphenyl)-2-(2-fluorophenyl)sulfanylethanol
CID 66052290

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol (CID 107540962) is 1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol is OC(CSc1ccccc1Cl)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol?
The InChIKey is HMEWMFFNRMPKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF2OS/c15-13-8(5-6-10(17)14(13)18)11(19)7-20-12-4-2-1-3-9(12)16/h1-6,11,19H,7H2.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol?
1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol has a molecular weight of 379.65 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol is sourced from PubChem (CID 107540962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).