ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid

C11H18N2O3S — CID 142437488

IUPACethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCC.CCCc1cc(=O)[nH]c(SCC(=O)O)n1
InChIInChI=1S/C9H12N2O3S.C2H6/c1-2-3-6-4-7(12)11-9(10-6)15-5-8(13)14;1-2/h4H,2-3,5H2,1H3,(H,13,14)(H,10,11,12);1-2H3
InChIKeyRQMLKIXNJAOGJW-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.93
Rot. Bonds5

About ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid

ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 142437488) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Nameethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID142437488
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Nameethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCC.CCCc1cc(=O)[nH]c(SCC(=O)O)n1
InChIInChI=1S/C9H12N2O3S.C2H6/c1-2-3-6-4-7(12)11-9(10-6)15-5-8(13)14;1-2/h4H,2-3,5H2,1H3,(H,13,14)(H,10,11,12);1-2H3
InChIKeyRQMLKIXNJAOGJW-UHFFFAOYSA-N
XLogP1.93
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (CID 142437488) is ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is CC.CCCc1cc(=O)[nH]c(SCC(=O)O)n1.
What is the InChIKey of ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is RQMLKIXNJAOGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S.C2H6/c1-2-3-6-4-7(12)11-9(10-6)15-5-8(13)14;1-2/h4H,2-3,5H2,1H3,(H,13,14)(H,10,11,12);1-2H3.
What are the key properties of ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 258.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 142437488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).