(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol

C9H12ClFN2OS — CID 87338821

IUPAC(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol
SMILESCC(C)(C)c1nc(Cl)nc(OCS)c1F
InChIInChI=1S/C9H12ClFN2OS/c1-9(2,3)6-5(11)7(14-4-15)13-8(10)12-6/h15H,4H2,1-3H3
InChIKeyJBQUKTMUPCLEOZ-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.83
Rot. Bonds2

About (6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol

(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol (PubChem CID 87338821) has the molecular formula C9H12ClFN2OS and a molecular weight of 250.73 g/mol. Its IUPAC name is (6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol.

Molecular Properties

Compound Name(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol
PubChem CID87338821
Molecular FormulaC9H12ClFN2OS
Molecular Weight250.73 g/mol
Exact Mass250.03
IUPAC Name(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol
SMILESCC(C)(C)c1nc(Cl)nc(OCS)c1F
InChIInChI=1S/C9H12ClFN2OS/c1-9(2,3)6-5(11)7(14-4-15)13-8(10)12-6/h15H,4H2,1-3H3
InChIKeyJBQUKTMUPCLEOZ-UHFFFAOYSA-N
XLogP2.83
TPSA35.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol?
The IUPAC name of (6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol (CID 87338821) is (6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol.
What is the SMILES notation for (6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol?
The canonical SMILES for (6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol is CC(C)(C)c1nc(Cl)nc(OCS)c1F.
What is the InChIKey of (6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol?
The InChIKey is JBQUKTMUPCLEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2OS/c1-9(2,3)6-5(11)7(14-4-15)13-8(10)12-6/h15H,4H2,1-3H3.
What are the key properties of (6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol?
(6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol has a molecular weight of 250.73 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-2-chloro-5-fluoropyrimidin-4-yl)oxymethanethiol is sourced from PubChem (CID 87338821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).