2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile

C12H16FN3O2S — CID 66588866

IUPAC2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile
SMILESCN1C(C)(C)CN(c2cc(F)ccc2C#N)S1(O)O
InChIInChI=1S/C12H16FN3O2S/c1-12(2)8-16(19(17,18)15(12)3)11-6-10(13)5-4-9(11)7-14/h4-6,17-18H,8H2,1-3H3
InChIKeyOSRHYYMRKZPUCK-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.81
Rot. Bonds1

About 2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile

2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile (PubChem CID 66588866) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile
PubChem CID66588866
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile
SMILESCN1C(C)(C)CN(c2cc(F)ccc2C#N)S1(O)O
InChIInChI=1S/C12H16FN3O2S/c1-12(2)8-16(19(17,18)15(12)3)11-6-10(13)5-4-9(11)7-14/h4-6,17-18H,8H2,1-3H3
InChIKeyOSRHYYMRKZPUCK-UHFFFAOYSA-N
XLogP2.81
TPSA70.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile?
The IUPAC name of 2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile (CID 66588866) is 2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile.
What is the SMILES notation for 2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile?
The canonical SMILES for 2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile is CN1C(C)(C)CN(c2cc(F)ccc2C#N)S1(O)O.
What is the InChIKey of 2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile?
The InChIKey is OSRHYYMRKZPUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c1-12(2)8-16(19(17,18)15(12)3)11-6-10(13)5-4-9(11)7-14/h4-6,17-18H,8H2,1-3H3.
What are the key properties of 2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile?
2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile has a molecular weight of 285.34 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxy-4,4,5-trimethyl-1,2,5-thiadiazolidin-2-yl)-4-fluorobenzonitrile is sourced from PubChem (CID 66588866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).