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

C9H7BrF2S — CID 169456240

IUPAC3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol
SMILESFc1cc(C=CCS)c(F)cc1Br
InChIInChI=1S/C9H7BrF2S/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h1-2,4-5,13H,3H2
InChIKeyIJBOVGUGDWBQQQ-UHFFFAOYSA-N
MW265.12 g/mol
LogP3.67
Rot. Bonds2

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

3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol (PubChem CID 169456240) has the molecular formula C9H7BrF2S and a molecular weight of 265.12 g/mol. Its IUPAC name is 3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol
PubChem CID169456240
Molecular FormulaC9H7BrF2S
Molecular Weight265.12 g/mol
Exact Mass263.94
IUPAC Name3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol
SMILESFc1cc(C=CCS)c(F)cc1Br
InChIInChI=1S/C9H7BrF2S/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h1-2,4-5,13H,3H2
InChIKeyIJBOVGUGDWBQQQ-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.12
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol
CID 169456209
4-(4-bromo-2,5-difluorophenyl)but-3-enamide
CID 170798989
3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol
CID 169455202
[3-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]methanol
CID 169455042
3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol
CID 169455152
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114
3-(2-fluorophenyl)prop-2-ene-1-thiol
CID 169454551
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127
3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol
CID 169456341
3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol
CID 169455146
3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456007
(E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine
CID 117415994

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol (CID 169456240) is 3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol is Fc1cc(C=CCS)c(F)cc1Br.
What is the InChIKey of 3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol?
The InChIKey is IJBOVGUGDWBQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2S/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h1-2,4-5,13H,3H2.
What are the key properties of 3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol?
3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol has a molecular weight of 265.12 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169456240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).