1-(4-ethenylpyrimidin-5-yl)ethanethiol

C8H10N2S — CID 163904160

IUPAC1-(4-ethenylpyrimidin-5-yl)ethanethiol
SMILESC=Cc1ncncc1C(C)S
InChIInChI=1S/C8H10N2S/c1-3-8-7(6(2)11)4-9-5-10-8/h3-6,11H,1H2,2H3
InChIKeyQMLNPIOHKQJLMO-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.11
Rot. Bonds2

About 1-(4-ethenylpyrimidin-5-yl)ethanethiol

1-(4-ethenylpyrimidin-5-yl)ethanethiol (PubChem CID 163904160) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 1-(4-ethenylpyrimidin-5-yl)ethanethiol.

Molecular Properties

Compound Name1-(4-ethenylpyrimidin-5-yl)ethanethiol
PubChem CID163904160
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name1-(4-ethenylpyrimidin-5-yl)ethanethiol
SMILESC=Cc1ncncc1C(C)S
InChIInChI=1S/C8H10N2S/c1-3-8-7(6(2)11)4-9-5-10-8/h3-6,11H,1H2,2H3
InChIKeyQMLNPIOHKQJLMO-UHFFFAOYSA-N
XLogP2.11
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-ethenylpyrimidin-5-yl)diazene
CID 163616341
potassium 6-ethenyl-5-propan-2-yl-3H-pyridin-3-ide
CID 162736215
4,5-bis(ethenyl)-6-propan-2-ylpyrimidine
CID 143453413
4-chloro-5-(3,3-dimethylbutan-2-yl)pyrimidine
CID 176739063
5-[(1R)-1-chloroethyl]-4-methylpyrimidine
CID 94587761
(1R)-1-(4-chloro-3-pyridinyl)ethanethiol
CID 163825883
1-(2-ethenylphenyl)ethanethiol
CID 22186241
5-butan-2-yl-4-methylpyrimidine
CID 138494924
N-(5-butan-2-ylpyrimidin-4-yl)methanimine
CID 176663745
N-ethenyl-5-methyl-N-propan-2-ylpyrimidin-4-amine
CID 167104726
(1R)-1-(2-ethenyl-3-pyridinyl)-N-methylethanamine
CID 74890359
5-(difluoromethyl)-4-methylpyrimidine
CID 170225659

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenylpyrimidin-5-yl)ethanethiol?
The IUPAC name of 1-(4-ethenylpyrimidin-5-yl)ethanethiol (CID 163904160) is 1-(4-ethenylpyrimidin-5-yl)ethanethiol.
What is the SMILES notation for 1-(4-ethenylpyrimidin-5-yl)ethanethiol?
The canonical SMILES for 1-(4-ethenylpyrimidin-5-yl)ethanethiol is C=Cc1ncncc1C(C)S.
What is the InChIKey of 1-(4-ethenylpyrimidin-5-yl)ethanethiol?
The InChIKey is QMLNPIOHKQJLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-3-8-7(6(2)11)4-9-5-10-8/h3-6,11H,1H2,2H3.
What are the key properties of 1-(4-ethenylpyrimidin-5-yl)ethanethiol?
1-(4-ethenylpyrimidin-5-yl)ethanethiol has a molecular weight of 166.25 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenylpyrimidin-5-yl)ethanethiol is sourced from PubChem (CID 163904160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).