2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid

C6H5ClN2O3S — CID 114573960

IUPAC2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C6H5ClN2O3S/c7-4-5(12)8-2-9-6(4)13-1-3(10)11/h2H,1H2,(H,10,11)(H,8,9,12)
InChIKeyOKJVMGYVMBRGNT-UHFFFAOYSA-N
MW220.64 g/mol
LogP0.60
Rot. Bonds3

About 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid

2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (PubChem CID 114573960) has the molecular formula C6H5ClN2O3S and a molecular weight of 220.64 g/mol. Its IUPAC name is 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
PubChem CID114573960
Molecular FormulaC6H5ClN2O3S
Molecular Weight220.64 g/mol
Exact Mass219.97
IUPAC Name2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C6H5ClN2O3S/c7-4-5(12)8-2-9-6(4)13-1-3(10)11/h2H,1H2,(H,10,11)(H,8,9,12)
InChIKeyOKJVMGYVMBRGNT-UHFFFAOYSA-N
XLogP0.60
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.64
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354872
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573940
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573950
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573964
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573965
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574063
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574095
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574145
5-chloro-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114578906
5-chloro-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578936
5-chloro-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578972
5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
CID 114599170

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (CID 114573960) is 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is O=C(O)CSc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The InChIKey is OKJVMGYVMBRGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O3S/c7-4-5(12)8-2-9-6(4)13-1-3(10)11/h2H,1H2,(H,10,11)(H,8,9,12).
What are the key properties of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid has a molecular weight of 220.64 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 114573960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).