[4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate

C16H15BrO3S — CID 11844709

IUPAC[4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrO3S/c1-11(18)20-14-6-2-12(3-7-14)16(19)10-21-15-8-4-13(17)5-9-15/h2-9,16,19H,10H2,1H3
InChIKeyPBZMPDBVZDVCLI-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.20
Rot. Bonds5

About [4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate

[4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate (PubChem CID 11844709) has the molecular formula C16H15BrO3S and a molecular weight of 367.26 g/mol. Its IUPAC name is [4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate
PubChem CID11844709
Molecular FormulaC16H15BrO3S
Molecular Weight367.26 g/mol
Exact Mass365.99
IUPAC Name[4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrO3S/c1-11(18)20-14-6-2-12(3-7-14)16(19)10-21-15-8-4-13(17)5-9-15/h2-9,16,19H,10H2,1H3
InChIKeyPBZMPDBVZDVCLI-UHFFFAOYSA-N
XLogP4.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)ethanol
CID 11843613
[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate
CID 102498082
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
CID 95004375
[4-(1,2,2-tribromoethyl)phenyl] acetate
CID 175423207
tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate
CID 10356421
3-(4-acetyloxyphenyl)-3-bromopropanoic acid
CID 164670147
[2-[2-(4-bromophenyl)-2-hydroxyethoxy]phenyl] acetate
CID 77468326
2-(4-bromophenyl)sulfanylethyl acetate
CID 152673252
methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
CID 81091387
(4-benzylsulfanylphenyl) acetate
CID 18982368
[4-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]phenyl] acetate
CID 162347263
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate?
The IUPAC name of [4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate (CID 11844709) is [4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate.
What is the SMILES notation for [4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate?
The canonical SMILES for [4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate is CC(=O)Oc1ccc(C(O)CSc2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate?
The InChIKey is PBZMPDBVZDVCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3S/c1-11(18)20-14-6-2-12(3-7-14)16(19)10-21-15-8-4-13(17)5-9-15/h2-9,16,19H,10H2,1H3.
What are the key properties of [4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate?
[4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate has a molecular weight of 367.26 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-bromophenyl)sulfanyl-1-hydroxyethyl]phenyl] acetate is sourced from PubChem (CID 11844709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).