3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol

C10H11BrOS — CID 169456250

IUPAC3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol
SMILESCOc1cc(C=CCS)ccc1Br
InChIInChI=1S/C10H11BrOS/c1-12-10-7-8(3-2-6-13)4-5-9(10)11/h2-5,7,13H,6H2,1H3
InChIKeyVCMSQMXEGGHSJP-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.40
Rot. Bonds3

About 3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol

3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol (PubChem CID 169456250) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol
PubChem CID169456250
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol
SMILESCOc1cc(C=CCS)ccc1Br
InChIInChI=1S/C10H11BrOS/c1-12-10-7-8(3-2-6-13)4-5-9(10)11/h2-5,7,13H,6H2,1H3
InChIKeyVCMSQMXEGGHSJP-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol
CID 169456373
3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol
CID 169455055
1-bromo-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-methoxybenzene
CID 130290825
3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
CID 169484396
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
CID 170491555
4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol
CID 170478221
(E)-4-(3,4-dimethoxyphenyl)but-3-enal
CID 87333792
4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene
CID 122188364
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
4-bromo-2-methoxy-6-(3-sulfanylprop-1-enyl)phenol
CID 169456438
4-(3-bromoprop-1-enyl)-2-methoxybenzaldehyde
CID 169475725
4-[(E)-but-1-enyl]-2-methoxyaniline
CID 170101265

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol (CID 169456250) is 3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol is COc1cc(C=CCS)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol?
The InChIKey is VCMSQMXEGGHSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-12-10-7-8(3-2-6-13)4-5-9(10)11/h2-5,7,13H,6H2,1H3.
What are the key properties of 3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol?
3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol has a molecular weight of 259.17 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169456250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).