2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane

C11H13F2NS — CID 170205035

IUPAC2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)C#Cc1ccc(C(F)F)cn1
InChIInChI=1S/C11H13F2NS/c1-15(2,3)7-6-10-5-4-9(8-14-10)11(12)13/h4-5,8,11H,1-3H3
InChIKeyDIRJDDHKALXHOC-UHFFFAOYSA-N
MW229.29 g/mol
LogP3.02
Rot. Bonds1

About 2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane

2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane (PubChem CID 170205035) has the molecular formula C11H13F2NS and a molecular weight of 229.29 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane
PubChem CID170205035
Molecular FormulaC11H13F2NS
Molecular Weight229.29 g/mol
Exact Mass229.07
IUPAC Name2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)C#Cc1ccc(C(F)F)cn1
InChIInChI=1S/C11H13F2NS/c1-15(2,3)7-6-10-5-4-9(8-14-10)11(12)13/h4-5,8,11H,1-3H3
InChIKeyDIRJDDHKALXHOC-UHFFFAOYSA-N
XLogP3.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane (CID 170205035) is 2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane is CS(C)(C)C#Cc1ccc(C(F)F)cn1.
What is the InChIKey of 2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane?
The InChIKey is DIRJDDHKALXHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NS/c1-15(2,3)7-6-10-5-4-9(8-14-10)11(12)13/h4-5,8,11H,1-3H3.
What are the key properties of 2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane?
2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane has a molecular weight of 229.29 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-2-pyridinyl]ethynyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 170205035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).