4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one

C7H8ClIN2OS — CID 114599180

IUPAC4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCCCl)c1I
InChIInChI=1S/C7H8ClIN2OS/c8-2-1-3-13-7-5(9)6(12)10-4-11-7/h4H,1-3H2,(H,10,11,12)
InChIKeyLJBDNPVZNRBDIQ-UHFFFAOYSA-N
MW330.58 g/mol
LogP2.10
Rot. Bonds4

About 4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one

4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 114599180) has the molecular formula C7H8ClIN2OS and a molecular weight of 330.58 g/mol. Its IUPAC name is 4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID114599180
Molecular FormulaC7H8ClIN2OS
Molecular Weight330.58 g/mol
Exact Mass329.91
IUPAC Name4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCCCl)c1I
InChIInChI=1S/C7H8ClIN2OS/c8-2-1-3-13-7-5(9)6(12)10-4-11-7/h4H,1-3H2,(H,10,11,12)
InChIKeyLJBDNPVZNRBDIQ-UHFFFAOYSA-N
XLogP2.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.58
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one (CID 114599180) is 4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(SCCCCl)c1I.
What is the InChIKey of 4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is LJBDNPVZNRBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClIN2OS/c8-2-1-3-13-7-5(9)6(12)10-4-11-7/h4H,1-3H2,(H,10,11,12).
What are the key properties of 4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 330.58 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylsulfanyl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114599180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).