3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol

C11H13BrO2S — CID 169456373

IUPAC3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol
SMILESCOc1cc(C=CCS)cc(OC)c1Br
InChIInChI=1S/C11H13BrO2S/c1-13-9-6-8(4-3-5-15)7-10(14-2)11(9)12/h3-4,6-7,15H,5H2,1-2H3
InChIKeyQKVUBXJUBFPUOG-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.41
Rot. Bonds4

About 3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol

3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol (PubChem CID 169456373) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol
PubChem CID169456373
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol
SMILESCOc1cc(C=CCS)cc(OC)c1Br
InChIInChI=1S/C11H13BrO2S/c1-13-9-6-8(4-3-5-15)7-10(14-2)11(9)12/h3-4,6-7,15H,5H2,1-2H3
InChIKeyQKVUBXJUBFPUOG-UHFFFAOYSA-N
XLogP3.41
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol
CID 169456250
3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol
CID 169455055
3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol
CID 169455064
1-(4-bromo-3,5-dimethoxyphenyl)-N-methylmethanimine
CID 143939244
4-bromo-2-methoxy-6-(3-sulfanylprop-1-enyl)phenol
CID 169456438
(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enamide
CID 170876558
3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol
CID 169455467
5-[(Z)-5-bromopent-1-enyl]-1,2,3-trimethoxybenzene
CID 67644714
(E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 117457050
4-bromo-3,5-dimethoxyphenol
CID 14339099
3-(3-fluoro-5-methylphenyl)prop-2-ene-1-thiol
CID 169454674
2-amino-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenol
CID 25033053

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol (CID 169456373) is 3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol is COc1cc(C=CCS)cc(OC)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol?
The InChIKey is QKVUBXJUBFPUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-13-9-6-8(4-3-5-15)7-10(14-2)11(9)12/h3-4,6-7,15H,5H2,1-2H3.
What are the key properties of 3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol?
3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol has a molecular weight of 289.19 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169456373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).