2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone

C10H14N2OS — CID 65138403

IUPAC2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone
SMILESCC(C)CSCC(=O)c1cncnc1
InChIInChI=1S/C10H14N2OS/c1-8(2)5-14-6-10(13)9-3-11-7-12-4-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyNYWRREARGKZJQZ-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.05
Rot. Bonds5

About 2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone

2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone (PubChem CID 65138403) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone
PubChem CID65138403
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone
SMILESCC(C)CSCC(=O)c1cncnc1
InChIInChI=1S/C10H14N2OS/c1-8(2)5-14-6-10(13)9-3-11-7-12-4-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyNYWRREARGKZJQZ-UHFFFAOYSA-N
XLogP2.05
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone?
The IUPAC name of 2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone (CID 65138403) is 2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone is CC(C)CSCC(=O)c1cncnc1.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone?
The InChIKey is NYWRREARGKZJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-8(2)5-14-6-10(13)9-3-11-7-12-4-9/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone?
2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone has a molecular weight of 210.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone is sourced from PubChem (CID 65138403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).