2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

C16H11F3N2OS2 — CID 134202078

IUPAC2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESO=S(Cc1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H11F3N2OS2/c17-16(18,19)14-9-12(13-7-4-8-23-13)20-15(21-14)24(22)10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyXKIMJKKBUWKJJV-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.53
Rot. Bonds4

About 2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 134202078) has the molecular formula C16H11F3N2OS2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID134202078
Molecular FormulaC16H11F3N2OS2
Molecular Weight368.41 g/mol
Exact Mass368.03
IUPAC Name2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESO=S(Cc1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H11F3N2OS2/c17-16(18,19)14-9-12(13-7-4-8-23-13)20-15(21-14)24(22)10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyXKIMJKKBUWKJJV-UHFFFAOYSA-N
XLogP4.53
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrimidine, 2-(ethylsulfonyl)-4-(2-thienyl)-6-(trifluoromethyl)-
CID 17024838
4-(Benzenesulfinylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine
CID 2769224
2-Methylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 3245258
4-(4-(Methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 23497471
2-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 24205505
2-(4-methylsulfonylphenyl)-N-[(5-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456591
4-Methyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine
CID 97755228
6-Butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine
CID 118050697
2-(2-Phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201967
N-Benzyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 993268
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 993301
2-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 1140873

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (CID 134202078) is 2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is O=S(Cc1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is XKIMJKKBUWKJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS2/c17-16(18,19)14-9-12(13-7-4-8-23-13)20-15(21-14)24(22)10-11-5-2-1-3-6-11/h1-9H,10H2.
What are the key properties of 2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 368.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134202078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).