2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile

C12H7F3N2S2 — CID 43331177

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
SMILESCc1csc(Sc2ccc(C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C12H7F3N2S2/c1-7-6-18-11(17-7)19-10-3-2-9(12(13,14)15)4-8(10)5-16/h2-4,6H,1H3
InChIKeyDVVGVRYFYCPFMN-UHFFFAOYSA-N
MW300.33 g/mol
LogP4.49
Rot. Bonds2

About 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 43331177) has the molecular formula C12H7F3N2S2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
PubChem CID43331177
Molecular FormulaC12H7F3N2S2
Molecular Weight300.33 g/mol
Exact Mass300.00
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
SMILESCc1csc(Sc2ccc(C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C12H7F3N2S2/c1-7-6-18-11(17-7)19-10-3-2-9(12(13,14)15)4-8(10)5-16/h2-4,6H,1H3
InChIKeyDVVGVRYFYCPFMN-UHFFFAOYSA-N
XLogP4.49
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile (CID 43331177) is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile is Cc1csc(Sc2ccc(C(F)(F)F)cc2C#N)n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is DVVGVRYFYCPFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2S2/c1-7-6-18-11(17-7)19-10-3-2-9(12(13,14)15)4-8(10)5-16/h2-4,6H,1H3.
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile?
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 300.33 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43331177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).