2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine

C9H9ClF3N3O2S2 — CID 118464611

IUPAC2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)N1CC(Sc2nc(Cl)ncc2C(F)(F)F)C1
InChIInChI=1S/C9H9ClF3N3O2S2/c1-20(17,18)16-3-5(4-16)19-7-6(9(11,12)13)2-14-8(10)15-7/h2,5H,3-4H2,1H3
InChIKeySFGDKXVQGBKSLC-UHFFFAOYSA-N
MW347.77 g/mol
LogP1.88
Rot. Bonds3

About 2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine

2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine (PubChem CID 118464611) has the molecular formula C9H9ClF3N3O2S2 and a molecular weight of 347.77 g/mol. Its IUPAC name is 2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine
PubChem CID118464611
Molecular FormulaC9H9ClF3N3O2S2
Molecular Weight347.77 g/mol
Exact Mass346.98
IUPAC Name2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)N1CC(Sc2nc(Cl)ncc2C(F)(F)F)C1
InChIInChI=1S/C9H9ClF3N3O2S2/c1-20(17,18)16-3-5(4-16)19-7-6(9(11,12)13)2-14-8(10)15-7/h2,5H,3-4H2,1H3
InChIKeySFGDKXVQGBKSLC-UHFFFAOYSA-N
XLogP1.88
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine (CID 118464611) is 2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine is CS(=O)(=O)N1CC(Sc2nc(Cl)ncc2C(F)(F)F)C1.
What is the InChIKey of 2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine?
The InChIKey is SFGDKXVQGBKSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O2S2/c1-20(17,18)16-3-5(4-16)19-7-6(9(11,12)13)2-14-8(10)15-7/h2,5H,3-4H2,1H3.
What are the key properties of 2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine?
2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine has a molecular weight of 347.77 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 118464611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).