(4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate

C10H11BrO3S — CID 174520728

IUPAC(4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate
SMILESO=C(CCC(S)Br)Oc1ccc(O)cc1
InChIInChI=1S/C10H11BrO3S/c11-9(15)5-6-10(13)14-8-3-1-7(12)2-4-8/h1-4,9,12,15H,5-6H2
InChIKeyMCYDYKRFSCSLMP-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.73
Rot. Bonds4

About (4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate

(4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate (PubChem CID 174520728) has the molecular formula C10H11BrO3S and a molecular weight of 291.17 g/mol. Its IUPAC name is (4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate
PubChem CID174520728
Molecular FormulaC10H11BrO3S
Molecular Weight291.17 g/mol
Exact Mass289.96
IUPAC Name(4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate
SMILESO=C(CCC(S)Br)Oc1ccc(O)cc1
InChIInChI=1S/C10H11BrO3S/c11-9(15)5-6-10(13)14-8-3-1-7(12)2-4-8/h1-4,9,12,15H,5-6H2
InChIKeyMCYDYKRFSCSLMP-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-hydroxyphenyl) hexanedioate
CID 66769037
(4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 57045611
(2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid
CID 54187133
methyl 4-(4-hydroxyphenoxy)pentanoate
CID 12919284
(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
(4-methoxyphenyl) 4-methylpentanoate
CID 78780467
[4-(2-sulfanylacetyl)oxyphenyl] 2-sulfanylacetate
CID 142849680
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
bis(4-methylphenyl) butanedioate
CID 14740597
(4-hydroxyphenyl) 2-(diaminomethylideneamino)acetate
CID 174247627
(3,5-dihydroxyphenyl) 4-methylpentanoate
CID 175149817
(Z)-4-[4-(4-hydroxyphenoxy)-4-oxobutoxy]-3-methyl-4-oxobut-2-enoic acid
CID 141075872

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate?
The IUPAC name of (4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate (CID 174520728) is (4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate.
What is the SMILES notation for (4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate?
The canonical SMILES for (4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate is O=C(CCC(S)Br)Oc1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate?
The InChIKey is MCYDYKRFSCSLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S/c11-9(15)5-6-10(13)14-8-3-1-7(12)2-4-8/h1-4,9,12,15H,5-6H2.
What are the key properties of (4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate?
(4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate has a molecular weight of 291.17 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate is sourced from PubChem (CID 174520728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).