3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol

C9H5BrF2S — CID 169487636

IUPAC3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol
SMILESFc1cc(Br)cc(F)c1C#CCS
InChIInChI=1S/C9H5BrF2S/c10-6-4-8(11)7(2-1-3-13)9(12)5-6/h4-5,13H,3H2
InChIKeyWCGVXTYAPXVRDL-UHFFFAOYSA-N
MW263.11 g/mol
LogP3.01
Rot. Bonds

About 3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol

3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol (PubChem CID 169487636) has the molecular formula C9H5BrF2S and a molecular weight of 263.11 g/mol. Its IUPAC name is 3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol
PubChem CID169487636
Molecular FormulaC9H5BrF2S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Name3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol
SMILESFc1cc(Br)cc(F)c1C#CCS
InChIInChI=1S/C9H5BrF2S/c10-6-4-8(11)7(2-1-3-13)9(12)5-6/h4-5,13H,3H2
InChIKeyWCGVXTYAPXVRDL-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(4-chlorobut-1-ynyl)-1,3-difluorobenzene
CID 170468777
1,5-dibromo-2-(4-bromobut-1-ynyl)-3-fluorobenzene
CID 170467176
3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile
CID 116791108
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
CID 169486528
3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol
CID 169487656
3-(2-fluoro-6-methoxyphenyl)prop-2-yne-1-thiol
CID 169486419
3,5-difluoro-4-(3-hydroxyprop-1-ynyl)phenol
CID 163323399
3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol
CID 169487597
4-(2,4,6-trifluorophenyl)but-3-ynenitrile
CID 170474610
2-(2,4-dibromo-6-fluorophenyl)acetonitrile
CID 2773983
2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid
CID 130866987
5-bromo-1,3-difluoro-2-methylbenzene;propane
CID 142352464

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol (CID 169487636) is 3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol is Fc1cc(Br)cc(F)c1C#CCS.
What is the InChIKey of 3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol?
The InChIKey is WCGVXTYAPXVRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2S/c10-6-4-8(11)7(2-1-3-13)9(12)5-6/h4-5,13H,3H2.
What are the key properties of 3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol?
3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol has a molecular weight of 263.11 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169487636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).