2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile

C9H9F3N2OS — CID 106922549

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
SMILESCc1nc(SCC(C#N)C(F)(F)F)oc1C
InChIInChI=1S/C9H9F3N2OS/c1-5-6(2)15-8(14-5)16-4-7(3-13)9(10,11)12/h7H,4H2,1-2H3
InChIKeyMSMXTEGUNHPGCJ-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.09
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile (PubChem CID 106922549) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
PubChem CID106922549
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
SMILESCc1nc(SCC(C#N)C(F)(F)F)oc1C
InChIInChI=1S/C9H9F3N2OS/c1-5-6(2)15-8(14-5)16-4-7(3-13)9(10,11)12/h7H,4H2,1-2H3
InChIKeyMSMXTEGUNHPGCJ-UHFFFAOYSA-N
XLogP3.09
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,4-Difluorobut-3-enylsulfanyl)-4-methyl-1,3-oxazole-5-carbonitrile
CID 21850457
4-Methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazole-5-carbonitrile
CID 150592910
4-Methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile
CID 150701344
4-Methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile
CID 150786910
5-(Difluoromethyl)-4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazole
CID 151773413
(E)-N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231027
N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231028
5-(Difluoromethyl)-4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 155231033
(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231151
N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231152
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 106920940
2-(2-Bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole
CID 106921037

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile (CID 106922549) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile is Cc1nc(SCC(C#N)C(F)(F)F)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is MSMXTEGUNHPGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c1-5-6(2)15-8(14-5)16-4-7(3-13)9(10,11)12/h7H,4H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 250.24 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 106922549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).