5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one

C8H9ClN2OS — CID 169477304

IUPAC5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(C=CCCl)c(=O)[nH]1
InChIInChI=1S/C8H9ClN2OS/c1-13-8-10-5-6(3-2-4-9)7(12)11-8/h2-3,5H,4H2,1H3,(H,10,11,12)
InChIKeyDGRGGACXGZTQDV-UHFFFAOYSA-N
MW216.69 g/mol
LogP1.74
Rot. Bonds3

About 5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one

5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 169477304) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is 5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID169477304
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(C=CCCl)c(=O)[nH]1
InChIInChI=1S/C8H9ClN2OS/c1-13-8-10-5-6(3-2-4-9)7(12)11-8/h2-3,5H,4H2,1H3,(H,10,11,12)
InChIKeyDGRGGACXGZTQDV-UHFFFAOYSA-N
XLogP1.74
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(methylaminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 83876552
2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate
CID 19781543
N-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 597991
5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 56698983
5-[3-(methylamino)prop-1-enyl]-1H-pyrimidin-6-one
CID 169473083
5-chloro-2-methylsulfanyl-1H-imidazole
CID 117260378
5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 11139002
5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 5083711
5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one
CID 171890210
methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate
CID 170469442
5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine
CID 169477443
methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 171864055

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 169477304) is 5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1ncc(C=CCCl)c(=O)[nH]1.
What is the InChIKey of 5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is DGRGGACXGZTQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c1-13-8-10-5-6(3-2-4-9)7(12)11-8/h2-3,5H,4H2,1H3,(H,10,11,12).
What are the key properties of 5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 216.69 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 169477304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).