methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate

C9H11IN2O3S — CID 114574110

IUPACmethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H11IN2O3S/c1-5(3-6(13)15-2)16-9-7(10)8(14)11-4-12-9/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyXBZJBQKJSFVNLO-UHFFFAOYSA-N
MW354.17 g/mol
LogP1.42
Rot. Bonds4

About methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate

methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (PubChem CID 114574110) has the molecular formula C9H11IN2O3S and a molecular weight of 354.17 g/mol. Its IUPAC name is methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
PubChem CID114574110
Molecular FormulaC9H11IN2O3S
Molecular Weight354.17 g/mol
Exact Mass353.95
IUPAC Namemethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H11IN2O3S/c1-5(3-6(13)15-2)16-9-7(10)8(14)11-4-12-9/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyXBZJBQKJSFVNLO-UHFFFAOYSA-N
XLogP1.42
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355350
methyl 2-[1-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777128
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
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
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574102
methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574105
methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574109
methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574111
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 114574118

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (CID 114574110) is methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is COC(=O)CC(C)Sc1nc[nH]c(=O)c1I.
What is the InChIKey of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The InChIKey is XBZJBQKJSFVNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O3S/c1-5(3-6(13)15-2)16-9-7(10)8(14)11-4-12-9/h4-5H,3H2,1-2H3,(H,11,12,14).
What are the key properties of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate has a molecular weight of 354.17 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is sourced from PubChem (CID 114574110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).