1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol

C8H8ClF2NS — CID 88935375

IUPAC1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol
SMILESCC(S)c1ccc(C(F)(F)Cl)nc1
InChIInChI=1S/C8H8ClF2NS/c1-5(13)6-2-3-7(12-4-6)8(9,10)11/h2-5,13H,1H3
InChIKeyAFJACKPJDLZZES-UHFFFAOYSA-N
MW223.68 g/mol
LogP3.36
Rot. Bonds2

About 1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol

1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol (PubChem CID 88935375) has the molecular formula C8H8ClF2NS and a molecular weight of 223.68 g/mol. Its IUPAC name is 1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol.

Molecular Properties

Compound Name1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol
PubChem CID88935375
Molecular FormulaC8H8ClF2NS
Molecular Weight223.68 g/mol
Exact Mass223.00
IUPAC Name1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol
SMILESCC(S)c1ccc(C(F)(F)Cl)nc1
InChIInChI=1S/C8H8ClF2NS/c1-5(13)6-2-3-7(12-4-6)8(9,10)11/h2-5,13H,1H3
InChIKeyAFJACKPJDLZZES-UHFFFAOYSA-N
XLogP3.36
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol?
The IUPAC name of 1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol (CID 88935375) is 1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol.
What is the SMILES notation for 1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol?
The canonical SMILES for 1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol is CC(S)c1ccc(C(F)(F)Cl)nc1.
What is the InChIKey of 1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol?
The InChIKey is AFJACKPJDLZZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NS/c1-5(13)6-2-3-7(12-4-6)8(9,10)11/h2-5,13H,1H3.
What are the key properties of 1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol?
1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol has a molecular weight of 223.68 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[chloro(difluoro)methyl]-3-pyridinyl]ethanethiol is sourced from PubChem (CID 88935375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).