4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile

C9H7F3N2O2S2 — CID 150887250

IUPAC4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile
SMILESCOc1nc(S(=O)CCC(F)=C(F)F)sc1C#N
InChIInChI=1S/C9H7F3N2O2S2/c1-16-8-6(4-13)17-9(14-8)18(15)3-2-5(10)7(11)12/h2-3H2,1H3
InChIKeyKXGWAYKFLQQQOW-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.60
Rot. Bonds5

About 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile

4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile (PubChem CID 150887250) has the molecular formula C9H7F3N2O2S2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile
PubChem CID150887250
Molecular FormulaC9H7F3N2O2S2
Molecular Weight296.30 g/mol
Exact Mass295.99
IUPAC Name4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile
SMILESCOc1nc(S(=O)CCC(F)=C(F)F)sc1C#N
InChIInChI=1S/C9H7F3N2O2S2/c1-16-8-6(4-13)17-9(14-8)18(15)3-2-5(10)7(11)12/h2-3H2,1H3
InChIKeyKXGWAYKFLQQQOW-UHFFFAOYSA-N
XLogP2.60
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile (CID 150887250) is 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile is COc1nc(S(=O)CCC(F)=C(F)F)sc1C#N.
What is the InChIKey of 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is KXGWAYKFLQQQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O2S2/c1-16-8-6(4-13)17-9(14-8)18(15)3-2-5(10)7(11)12/h2-3H2,1H3.
What are the key properties of 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile?
4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 296.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 150887250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).