3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol

C9H7ClF3NS — CID 169455788

IUPAC3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
SMILESFC(F)(F)c1cnc(Cl)c(C=CCS)c1
InChIInChI=1S/C9H7ClF3NS/c10-8-6(2-1-3-15)4-7(5-14-8)9(11,12)13/h1-2,4-5,15H,3H2
InChIKeyVLIIBWHYYVVAAS-UHFFFAOYSA-N
MW253.68 g/mol
LogP3.70
Rot. Bonds2

About 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol

3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol (PubChem CID 169455788) has the molecular formula C9H7ClF3NS and a molecular weight of 253.68 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
PubChem CID169455788
Molecular FormulaC9H7ClF3NS
Molecular Weight253.68 g/mol
Exact Mass252.99
IUPAC Name3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
SMILESFC(F)(F)c1cnc(Cl)c(C=CCS)c1
InChIInChI=1S/C9H7ClF3NS/c10-8-6(2-1-3-15)4-7(5-14-8)9(11,12)13/h1-2,4-5,15H,3H2
InChIKeyVLIIBWHYYVVAAS-UHFFFAOYSA-N
XLogP3.70
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol (CID 169455788) is 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol is FC(F)(F)c1cnc(Cl)c(C=CCS)c1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol?
The InChIKey is VLIIBWHYYVVAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NS/c10-8-6(2-1-3-15)4-7(5-14-8)9(11,12)13/h1-2,4-5,15H,3H2.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol?
3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol has a molecular weight of 253.68 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol is sourced from PubChem (CID 169455788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).