(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid

C9H6Br2O3S — CID 25148603

IUPAC(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H6Br2O3S/c10-5-1-4(2-7(15)9(13)14)8(12)6(11)3-5/h1-3,12,15H,(H,13,14)/b7-2-
InChIKeyIGHGYNSMJCWJCA-UQCOIBPSSA-N
MW354.02 g/mol
LogP3.27
Rot. Bonds2

About (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid

(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid (PubChem CID 25148603) has the molecular formula C9H6Br2O3S and a molecular weight of 354.02 g/mol. Its IUPAC name is (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid
PubChem CID25148603
Molecular FormulaC9H6Br2O3S
Molecular Weight354.02 g/mol
Exact Mass351.84
IUPAC Name(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H6Br2O3S/c10-5-1-4(2-7(15)9(13)14)8(12)6(11)3-5/h1-3,12,15H,(H,13,14)/b7-2-
InChIKeyIGHGYNSMJCWJCA-UQCOIBPSSA-N
XLogP3.27
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.02
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid (CID 25148603) is (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid is O=C(O)/C(S)=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid?
The InChIKey is IGHGYNSMJCWJCA-UQCOIBPSSA-N. The full InChI is InChI=1S/C9H6Br2O3S/c10-5-1-4(2-7(15)9(13)14)8(12)6(11)3-5/h1-3,12,15H,(H,13,14)/b7-2-.
What are the key properties of (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid?
(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid has a molecular weight of 354.02 g/mol, XLogP of 3.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 25148603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).