5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine

C16H23F3N2OS — CID 162614366

IUPAC5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCC(C)(C)[S@@](=O)C(C)C/C=C\c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C16H23F3N2OS/c1-5-9-15(3,4)23(22)12(2)7-6-8-13-10-20-14(21-11-13)16(17,18)19/h6,8,10-12H,5,7,9H2,1-4H3/b8-6-/t12?,23-/m0/s1
InChIKeyWVFAKTTUTQKOJI-NFXJMUBFSA-N
MW348.43 g/mol
LogP4.61
Rot. Bonds7

About 5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine

5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 162614366) has the molecular formula C16H23F3N2OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine
PubChem CID162614366
Molecular FormulaC16H23F3N2OS
Molecular Weight348.43 g/mol
Exact Mass348.15
IUPAC Name5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCC(C)(C)[S@@](=O)C(C)C/C=C\c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C16H23F3N2OS/c1-5-9-15(3,4)23(22)12(2)7-6-8-13-10-20-14(21-11-13)16(17,18)19/h6,8,10-12H,5,7,9H2,1-4H3/b8-6-/t12?,23-/m0/s1
InChIKeyWVFAKTTUTQKOJI-NFXJMUBFSA-N
XLogP4.61
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine (CID 162614366) is 5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine is CCCC(C)(C)[S@@](=O)C(C)C/C=C\c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is WVFAKTTUTQKOJI-NFXJMUBFSA-N. The full InChI is InChI=1S/C16H23F3N2OS/c1-5-9-15(3,4)23(22)12(2)7-6-8-13-10-20-14(21-11-13)16(17,18)19/h6,8,10-12H,5,7,9H2,1-4H3/b8-6-/t12?,23-/m0/s1.
What are the key properties of 5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine?
5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 348.43 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-4-[(S)-2-methylpentan-2-ylsulfinyl]pent-1-enyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 162614366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).