[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol

C11H7ClF3NOS2 — CID 20623602

IUPAC[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol
SMILESFC(F)(F)c1cnc(Oc2ccsc2CS)c(Cl)c1
InChIInChI=1S/C11H7ClF3NOS2/c12-7-3-6(11(13,14)15)4-16-10(7)17-8-1-2-19-9(8)5-18/h1-4,18H,5H2
InChIKeyNJTVCBGKPHHCGM-UHFFFAOYSA-N
MW325.76 g/mol
LogP5.04
Rot. Bonds3

About [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol

[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol (PubChem CID 20623602) has the molecular formula C11H7ClF3NOS2 and a molecular weight of 325.76 g/mol. Its IUPAC name is [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol.

Molecular Properties

Compound Name[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol
PubChem CID20623602
Molecular FormulaC11H7ClF3NOS2
Molecular Weight325.76 g/mol
Exact Mass324.96
IUPAC Name[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol
SMILESFC(F)(F)c1cnc(Oc2ccsc2CS)c(Cl)c1
InChIInChI=1S/C11H7ClF3NOS2/c12-7-3-6(11(13,14)15)4-16-10(7)17-8-1-2-19-9(8)5-18/h1-4,18H,5H2
InChIKeyNJTVCBGKPHHCGM-UHFFFAOYSA-N
XLogP5.04
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.76
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol?
The IUPAC name of [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol (CID 20623602) is [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol.
What is the SMILES notation for [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol?
The canonical SMILES for [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol is FC(F)(F)c1cnc(Oc2ccsc2CS)c(Cl)c1.
What is the InChIKey of [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol?
The InChIKey is NJTVCBGKPHHCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NOS2/c12-7-3-6(11(13,14)15)4-16-10(7)17-8-1-2-19-9(8)5-18/h1-4,18H,5H2.
What are the key properties of [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol?
[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol has a molecular weight of 325.76 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]thiophen-2-yl]methanethiol is sourced from PubChem (CID 20623602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).