1-pyrimidin-4-ylsulfanylethanol

C6H8N2OS — CID 54459485

IUPAC1-pyrimidin-4-ylsulfanylethanol
SMILESCC(O)Sc1ccncn1
InChIInChI=1S/C6H8N2OS/c1-5(9)10-6-2-3-7-4-8-6/h2-5,9H,1H3
InChIKeyWFWGKWYVJZRSIV-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.91
Rot. Bonds2

About 1-pyrimidin-4-ylsulfanylethanol

1-pyrimidin-4-ylsulfanylethanol (PubChem CID 54459485) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 1-pyrimidin-4-ylsulfanylethanol.

Molecular Properties

Compound Name1-pyrimidin-4-ylsulfanylethanol
PubChem CID54459485
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name1-pyrimidin-4-ylsulfanylethanol
SMILESCC(O)Sc1ccncn1
InChIInChI=1S/C6H8N2OS/c1-5(9)10-6-2-3-7-4-8-6/h2-5,9H,1H3
InChIKeyWFWGKWYVJZRSIV-UHFFFAOYSA-N
XLogP0.91
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-pyrimidin-4-ylsulfanylpropan-2-ol
CID 106933386
1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one
CID 63698537
2-methyl-N-(2-pyrimidin-4-ylsulfanylpropyl)propan-1-amine
CID 63697500
3-pyrimidin-4-ylsulfanylbutanehydrazide
CID 63696626
N-methyl-2-pyrimidin-4-ylsulfanylpentan-3-amine
CID 64627855
1-(5-pyrimidin-4-ylsulfanyl-2-pyridinyl)ethanol
CID 83128819
1-(5-fluoro-2-pyrimidin-4-ylsulfanylphenyl)ethanol
CID 63834992
N'-hydroxy-2-methyl-3-pyrimidin-4-ylsulfanylpropanimidamide
CID 77017384
(1R)-1-(2-fluoro-6-pyrimidin-4-ylsulfanylphenyl)ethanol
CID 55239486
ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 63696552
2-pyrimidin-4-ylsulfanylbutanehydrazide
CID 63697154
(1S)-1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanol
CID 78951799

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-4-ylsulfanylethanol?
The IUPAC name of 1-pyrimidin-4-ylsulfanylethanol (CID 54459485) is 1-pyrimidin-4-ylsulfanylethanol.
What is the SMILES notation for 1-pyrimidin-4-ylsulfanylethanol?
The canonical SMILES for 1-pyrimidin-4-ylsulfanylethanol is CC(O)Sc1ccncn1.
What is the InChIKey of 1-pyrimidin-4-ylsulfanylethanol?
The InChIKey is WFWGKWYVJZRSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-5(9)10-6-2-3-7-4-8-6/h2-5,9H,1H3.
What are the key properties of 1-pyrimidin-4-ylsulfanylethanol?
1-pyrimidin-4-ylsulfanylethanol has a molecular weight of 156.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-4-ylsulfanylethanol is sourced from PubChem (CID 54459485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).