3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol

C10H6ClF3S — CID 169487052

IUPAC3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol
SMILESFC(F)(F)c1cc(Cl)cc(C#CCS)c1
InChIInChI=1S/C10H6ClF3S/c11-9-5-7(2-1-3-15)4-8(6-9)10(12,13)14/h4-6,15H,3H2
InChIKeyIMKYSJSCYOPSPG-UHFFFAOYSA-N
MW250.67 g/mol
LogP3.64
Rot. Bonds

About 3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol

3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol (PubChem CID 169487052) has the molecular formula C10H6ClF3S and a molecular weight of 250.67 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol
PubChem CID169487052
Molecular FormulaC10H6ClF3S
Molecular Weight250.67 g/mol
Exact Mass249.98
IUPAC Name3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol
SMILESFC(F)(F)c1cc(Cl)cc(C#CCS)c1
InChIInChI=1S/C10H6ClF3S/c11-9-5-7(2-1-3-15)4-8(6-9)10(12,13)14/h4-6,15H,3H2
InChIKeyIMKYSJSCYOPSPG-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.67
LogP ≤ 53.64
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

3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol
CID 169487054
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
1-chloro-3-fluoro-5-(trifluoromethyl)benzene
CID 19612353
1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
CID 3714672
4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile
CID 170475290
4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170464812
[3-chloro-5-(trifluoromethyl)phenyl]-trifluoroboranuide
CID 116700642
1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene
CID 151129631
2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571
3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile
CID 170465189
1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene;fluoroform
CID 156612938
3-chloro-5-(trifluoromethyl)benzenediazonium
CID 86145286

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol (CID 169487052) is 3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol is FC(F)(F)c1cc(Cl)cc(C#CCS)c1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol?
The InChIKey is IMKYSJSCYOPSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3S/c11-9-5-7(2-1-3-15)4-8(6-9)10(12,13)14/h4-6,15H,3H2.
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol?
3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol has a molecular weight of 250.67 g/mol, XLogP of 3.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol is sourced from PubChem (CID 169487052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).