2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol

C9H14N2OS — CID 114496311

IUPAC2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol
SMILESCCC(C)(O)CSc1ccncn1
InChIInChI=1S/C9H14N2OS/c1-3-9(2,12)6-13-8-4-5-10-7-11-8/h4-5,7,12H,3,6H2,1-2H3
InChIKeyYCWYDWSASOWQKB-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.73
Rot. Bonds4

About 2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol

2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol (PubChem CID 114496311) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol.

Molecular Properties

Compound Name2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol
PubChem CID114496311
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol
SMILESCCC(C)(O)CSc1ccncn1
InChIInChI=1S/C9H14N2OS/c1-3-9(2,12)6-13-8-4-5-10-7-11-8/h4-5,7,12H,3,6H2,1-2H3
InChIKeyYCWYDWSASOWQKB-UHFFFAOYSA-N
XLogP1.73
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol?
The IUPAC name of 2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol (CID 114496311) is 2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol.
What is the SMILES notation for 2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol?
The canonical SMILES for 2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol is CCC(C)(O)CSc1ccncn1.
What is the InChIKey of 2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol?
The InChIKey is YCWYDWSASOWQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-9(2,12)6-13-8-4-5-10-7-11-8/h4-5,7,12H,3,6H2,1-2H3.
What are the key properties of 2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol?
2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol has a molecular weight of 198.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol is sourced from PubChem (CID 114496311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).