3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol

C9H7BrF2S — CID 169456341

IUPAC3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol
SMILESFc1ccc(Br)c(F)c1C=CCS
InChIInChI=1S/C9H7BrF2S/c10-7-3-4-8(11)6(9(7)12)2-1-5-13/h1-4,13H,5H2
InChIKeyIGSPGIHCOATAAR-UHFFFAOYSA-N
MW265.12 g/mol
LogP3.67
Rot. Bonds2

About 3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol

3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol (PubChem CID 169456341) has the molecular formula C9H7BrF2S and a molecular weight of 265.12 g/mol. Its IUPAC name is 3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol
PubChem CID169456341
Molecular FormulaC9H7BrF2S
Molecular Weight265.12 g/mol
Exact Mass263.94
IUPAC Name3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol
SMILESFc1ccc(Br)c(F)c1C=CCS
InChIInChI=1S/C9H7BrF2S/c10-7-3-4-8(11)6(9(7)12)2-1-5-13/h1-4,13H,5H2
InChIKeyIGSPGIHCOATAAR-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

(E)-4-(3-bromo-2,6-difluorophenyl)-N-tert-butylbut-3-en-1-amine
CID 106943833
(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid
CID 83402628
2-(3-bromoprop-1-enyl)-1,3,4-trifluorobenzene
CID 169475296
3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol
CID 169456240
3-(2-bromo-4-fluorophenyl)prop-2-ene-1-thiol
CID 169456209
N-methyl-3-(2,3,6-trifluorophenyl)prop-2-en-1-amine
CID 169473405
3-(2-fluorophenyl)prop-2-ene-1-thiol
CID 169454551
3-(3-chloro-2,6-difluorophenyl)prop-2-en-1-amine
CID 131272725
3-(3-amino-2,6-difluorophenyl)prop-2-en-1-ol
CID 169453360
1-bromo-2-(3-chloroprop-1-enyl)-3-fluorobenzene
CID 169478313
3-(2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169454689
1-bromo-2,4-difluoro-3-methoxybenzene
CID 18371109

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol (CID 169456341) is 3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol is Fc1ccc(Br)c(F)c1C=CCS.
What is the InChIKey of 3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol?
The InChIKey is IGSPGIHCOATAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2S/c10-7-3-4-8(11)6(9(7)12)2-1-5-13/h1-4,13H,5H2.
What are the key properties of 3-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol?
3-(3-bromo-2,6-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-(3-bromo-2,6-difluorophenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169456341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).