2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one

C15H23ClN2OS — CID 89329672

IUPAC2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one
SMILESC/C=C(/Cl)Sc1cc(=O)n(CCCC)c(CCCC)n1
InChIInChI=1S/C15H23ClN2OS/c1-4-7-9-13-17-14(20-12(16)6-3)11-15(19)18(13)10-8-5-2/h6,11H,4-5,7-10H2,1-3H3/b12-6-
InChIKeyYCTIIMVNTJTUTM-SDQBBNPISA-N
MW314.88 g/mol
LogP4.58
Rot. Bonds8

About 2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one

2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one (PubChem CID 89329672) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is 2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one
PubChem CID89329672
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC Name2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one
SMILESC/C=C(/Cl)Sc1cc(=O)n(CCCC)c(CCCC)n1
InChIInChI=1S/C15H23ClN2OS/c1-4-7-9-13-17-14(20-12(16)6-3)11-15(19)18(13)10-8-5-2/h6,11H,4-5,7-10H2,1-3H3/b12-6-
InChIKeyYCTIIMVNTJTUTM-SDQBBNPISA-N
XLogP4.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one?
The IUPAC name of 2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one (CID 89329672) is 2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one.
What is the SMILES notation for 2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one?
The canonical SMILES for 2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one is C/C=C(/Cl)Sc1cc(=O)n(CCCC)c(CCCC)n1.
What is the InChIKey of 2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one?
The InChIKey is YCTIIMVNTJTUTM-SDQBBNPISA-N. The full InChI is InChI=1S/C15H23ClN2OS/c1-4-7-9-13-17-14(20-12(16)6-3)11-15(19)18(13)10-8-5-2/h6,11H,4-5,7-10H2,1-3H3/b12-6-.
What are the key properties of 2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one?
2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one has a molecular weight of 314.88 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one is sourced from PubChem (CID 89329672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).