2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol

C11H13F2NOS — CID 121367020

IUPAC2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol
SMILESFC(F)c1ccc(N2CCOCC2)cc1S
InChIInChI=1S/C11H13F2NOS/c12-11(13)9-2-1-8(7-10(9)16)14-3-5-15-6-4-14/h1-2,7,11,16H,3-6H2
InChIKeyUTIIRTLHEHSYNO-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.75
Rot. Bonds2

About 2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol

2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol (PubChem CID 121367020) has the molecular formula C11H13F2NOS and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol.

Molecular Properties

Compound Name2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol
PubChem CID121367020
Molecular FormulaC11H13F2NOS
Molecular Weight245.29 g/mol
Exact Mass245.07
IUPAC Name2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol
SMILESFC(F)c1ccc(N2CCOCC2)cc1S
InChIInChI=1S/C11H13F2NOS/c12-11(13)9-2-1-8(7-10(9)16)14-3-5-15-6-4-14/h1-2,7,11,16H,3-6H2
InChIKeyUTIIRTLHEHSYNO-UHFFFAOYSA-N
XLogP2.75
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol?
The IUPAC name of 2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol (CID 121367020) is 2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol.
What is the SMILES notation for 2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol?
The canonical SMILES for 2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol is FC(F)c1ccc(N2CCOCC2)cc1S.
What is the InChIKey of 2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol?
The InChIKey is UTIIRTLHEHSYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NOS/c12-11(13)9-2-1-8(7-10(9)16)14-3-5-15-6-4-14/h1-2,7,11,16H,3-6H2.
What are the key properties of 2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol?
2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol has a molecular weight of 245.29 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol is sourced from PubChem (CID 121367020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).