6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one

C8H8ClIN2O3S — CID 114583749

IUPAC6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H8ClIN2O3S/c9-7-6(10)8(13)12(4-11-7)5-1-2-16(14,15)3-5/h4-5H,1-3H2
InChIKeyRZCRBTMIRQHOQI-UHFFFAOYSA-N
MW374.59 g/mol
LogP0.86
Rot. Bonds1

About 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one

6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one (PubChem CID 114583749) has the molecular formula C8H8ClIN2O3S and a molecular weight of 374.59 g/mol. Its IUPAC name is 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one
PubChem CID114583749
Molecular FormulaC8H8ClIN2O3S
Molecular Weight374.59 g/mol
Exact Mass373.90
IUPAC Name6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H8ClIN2O3S/c9-7-6(10)8(13)12(4-11-7)5-1-2-16(14,15)3-5/h4-5H,1-3H2
InChIKeyRZCRBTMIRQHOQI-UHFFFAOYSA-N
XLogP0.86
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
CID 114582027
5-chloro-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one
CID 45232029
(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 97049415
3-(5-piperidin-4-ylimidazol-1-yl)thiolane 1,1-dioxide
CID 114702845
2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine
CID 114720388
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid
CID 82483416
(1R)-1-[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]propan-1-amine
CID 104941648
3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313864
3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide
CID 106720693
N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine
CID 66147330
3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide
CID 43154808

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one (CID 114583749) is 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1C1CCS(=O)(=O)C1.
What is the InChIKey of 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one?
The InChIKey is RZCRBTMIRQHOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClIN2O3S/c9-7-6(10)8(13)12(4-11-7)5-1-2-16(14,15)3-5/h4-5H,1-3H2.
What are the key properties of 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one?
6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one has a molecular weight of 374.59 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).