1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one

C10H12N2O2S2 — CID 16644568

IUPAC1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one
SMILESCC(=O)CSc1ccnc(SCC(C)=O)n1
InChIInChI=1S/C10H12N2O2S2/c1-7(13)5-15-9-3-4-11-10(12-9)16-6-8(2)14/h3-4H,5-6H2,1-2H3
InChIKeyIYIPYZYUZZMTIH-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.84
Rot. Bonds6

About 1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one

1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one (PubChem CID 16644568) has the molecular formula C10H12N2O2S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one.

Molecular Properties

Compound Name1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one
PubChem CID16644568
Molecular FormulaC10H12N2O2S2
Molecular Weight256.35 g/mol
Exact Mass256.03
IUPAC Name1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one
SMILESCC(=O)CSc1ccnc(SCC(C)=O)n1
InChIInChI=1S/C10H12N2O2S2/c1-7(13)5-15-9-3-4-11-10(12-9)16-6-8(2)14/h3-4H,5-6H2,1-2H3
InChIKeyIYIPYZYUZZMTIH-UHFFFAOYSA-N
XLogP1.84
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one?
The IUPAC name of 1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one (CID 16644568) is 1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one.
What is the SMILES notation for 1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one?
The canonical SMILES for 1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one is CC(=O)CSc1ccnc(SCC(C)=O)n1.
What is the InChIKey of 1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one?
The InChIKey is IYIPYZYUZZMTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S2/c1-7(13)5-15-9-3-4-11-10(12-9)16-6-8(2)14/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one?
1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one has a molecular weight of 256.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxopropylsulfanyl)pyrimidin-4-yl]sulfanylpropan-2-one is sourced from PubChem (CID 16644568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).