4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol

C7H6F4N2O2S — CID 67901957

IUPAC4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol
SMILESCc1nc(OC(F)F)c(S)c(OC(F)F)n1
InChIInChI=1S/C7H6F4N2O2S/c1-2-12-4(14-6(8)9)3(16)5(13-2)15-7(10)11/h6-7,16H,1H3
InChIKeyHQIYBUDSNSIKLV-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.28
Rot. Bonds4

About 4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol

4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol (PubChem CID 67901957) has the molecular formula C7H6F4N2O2S and a molecular weight of 258.20 g/mol. Its IUPAC name is 4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol.

Molecular Properties

Compound Name4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol
PubChem CID67901957
Molecular FormulaC7H6F4N2O2S
Molecular Weight258.20 g/mol
Exact Mass258.01
IUPAC Name4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol
SMILESCc1nc(OC(F)F)c(S)c(OC(F)F)n1
InChIInChI=1S/C7H6F4N2O2S/c1-2-12-4(14-6(8)9)3(16)5(13-2)15-7(10)11/h6-7,16H,1H3
InChIKeyHQIYBUDSNSIKLV-UHFFFAOYSA-N
XLogP2.28
TPSA44.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol?
The IUPAC name of 4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol (CID 67901957) is 4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol.
What is the SMILES notation for 4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol?
The canonical SMILES for 4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol is Cc1nc(OC(F)F)c(S)c(OC(F)F)n1.
What is the InChIKey of 4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol?
The InChIKey is HQIYBUDSNSIKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F4N2O2S/c1-2-12-4(14-6(8)9)3(16)5(13-2)15-7(10)11/h6-7,16H,1H3.
What are the key properties of 4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol?
4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol has a molecular weight of 258.20 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(difluoromethoxy)-2-methylpyrimidine-5-thiol is sourced from PubChem (CID 67901957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).