2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid

C15H20N2O3S — CID 28690347

IUPAC2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
SMILESCc1[nH]c(=S)n(CCC2=CCCCC2)c(=O)c1CC(=O)O
InChIInChI=1S/C15H20N2O3S/c1-10-12(9-13(18)19)14(20)17(15(21)16-10)8-7-11-5-3-2-4-6-11/h5H,2-4,6-9H2,1H3,(H,16,21)(H,18,19)
InChIKeySHKPULLWYKZLNV-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.73
Rot. Bonds5

About 2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid

2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid (PubChem CID 28690347) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
PubChem CID28690347
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
SMILESCc1[nH]c(=S)n(CCC2=CCCCC2)c(=O)c1CC(=O)O
InChIInChI=1S/C15H20N2O3S/c1-10-12(9-13(18)19)14(20)17(15(21)16-10)8-7-11-5-3-2-4-6-11/h5H,2-4,6-9H2,1H3,(H,16,21)(H,18,19)
InChIKeySHKPULLWYKZLNV-UHFFFAOYSA-N
XLogP2.73
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid (CID 28690347) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid is Cc1[nH]c(=S)n(CCC2=CCCCC2)c(=O)c1CC(=O)O.
What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is SHKPULLWYKZLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-12(9-13(18)19)14(20)17(15(21)16-10)8-7-11-5-3-2-4-6-11/h5H,2-4,6-9H2,1H3,(H,16,21)(H,18,19).
What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid?
2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 308.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 28690347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).