2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

C8H10N2O2S — CID 84668331

IUPAC2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCCc1[nH]c(=S)ncc1CC(=O)O
InChIInChI=1S/C8H10N2O2S/c1-2-6-5(3-7(11)12)4-9-8(13)10-6/h4H,2-3H2,1H3,(H,11,12)(H,9,10,13)
InChIKeyIWANTUCDWSKCNL-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.33
Rot. Bonds3

About 2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 84668331) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID84668331
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCCc1[nH]c(=S)ncc1CC(=O)O
InChIInChI=1S/C8H10N2O2S/c1-2-6-5(3-7(11)12)4-9-8(13)10-6/h4H,2-3H2,1H3,(H,11,12)(H,9,10,13)
InChIKeyIWANTUCDWSKCNL-UHFFFAOYSA-N
XLogP1.33
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
CID 83817339
2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)acetic acid
CID 83851930
2-(4,5-diethyl-1H-imidazol-2-yl)acetic acid
CID 105440018
3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
CID 84691280
3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 84666763
5-butyl-6-methyl-1H-pyrimidine-2-thione
CID 154357950
1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione
CID 21278608
2-[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 84658879
6-butyl-5-fluoro-1H-pyrimidine-2-thione
CID 106659470
2-(2-methyl-1H-imidazol-5-yl)acetic acid;hydrochloride
CID 67010725
2-(6-ethyl-2-oxo-1H-pyrimidin-5-yl)acetonitrile
CID 84764594
2-[2-(4-ethylphenyl)-1H-imidazol-5-yl]acetic acid
CID 82288733

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 84668331) is 2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is CCc1[nH]c(=S)ncc1CC(=O)O.
What is the InChIKey of 2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is IWANTUCDWSKCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-2-6-5(3-7(11)12)4-9-8(13)10-6/h4H,2-3H2,1H3,(H,11,12)(H,9,10,13).
What are the key properties of 2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 198.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 84668331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).