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

C6H5IN2O3S — CID 114573965

IUPAC2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc[nH]c(=O)c1I
InChIInChI=1S/C6H5IN2O3S/c7-4-5(12)8-2-9-6(4)13-1-3(10)11/h2H,1H2,(H,10,11)(H,8,9,12)
InChIKeyLYIQBQOWDRNJTI-UHFFFAOYSA-N
MW312.09 g/mol
LogP0.55
Rot. Bonds3

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

2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (PubChem CID 114573965) has the molecular formula C6H5IN2O3S and a molecular weight of 312.09 g/mol. Its IUPAC name is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
PubChem CID114573965
Molecular FormulaC6H5IN2O3S
Molecular Weight312.09 g/mol
Exact Mass311.91
IUPAC Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc[nH]c(=O)c1I
InChIInChI=1S/C6H5IN2O3S/c7-4-5(12)8-2-9-6(4)13-1-3(10)11/h2H,1H2,(H,10,11)(H,8,9,12)
InChIKeyLYIQBQOWDRNJTI-UHFFFAOYSA-N
XLogP0.55
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355059
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573945
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573955
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573957
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573960
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573964
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573966
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574068
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574100
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574150
4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578901
4-(3-hydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578931

Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (CID 114573965) is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is O=C(O)CSc1nc[nH]c(=O)c1I.
What is the InChIKey of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The InChIKey is LYIQBQOWDRNJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2O3S/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-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid has a molecular weight of 312.09 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 114573965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).