ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate

C12H18N2O3S — CID 135561402

IUPACethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)OCC)n1
InChIInChI=1S/C12H18N2O3S/c1-4-6-9-7-10(15)14-12(13-9)18-8(3)11(16)17-5-2/h7-8H,4-6H2,1-3H3,(H,13,14,15)/t8-/m0/s1
InChIKeyZZMMBBDTVJFKEM-QMMMGPOBSA-N
MW270.35 g/mol
LogP1.77
Rot. Bonds6

About ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate

ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 135561402) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID135561402
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nameethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)OCC)n1
InChIInChI=1S/C12H18N2O3S/c1-4-6-9-7-10(15)14-12(13-9)18-8(3)11(16)17-5-2/h7-8H,4-6H2,1-3H3,(H,13,14,15)/t8-/m0/s1
InChIKeyZZMMBBDTVJFKEM-QMMMGPOBSA-N
XLogP1.77
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate (CID 135561402) is ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate is CCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)OCC)n1.
What is the InChIKey of ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is ZZMMBBDTVJFKEM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-6-9-7-10(15)14-12(13-9)18-8(3)11(16)17-5-2/h7-8H,4-6H2,1-3H3,(H,13,14,15)/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate?
ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 270.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 135561402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).