2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one

C7H7ClN2OS — CID 131036063

IUPAC2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one
SMILESC=C(Cl)CSc1nccc(=O)[nH]1
InChIInChI=1S/C7H7ClN2OS/c1-5(8)4-12-7-9-3-2-6(11)10-7/h2-3H,1,4H2,(H,9,10,11)
InChIKeyVKVMFSJTMKZPOD-UHFFFAOYSA-N
MW202.67 g/mol
LogP1.61
Rot. Bonds3

About 2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one

2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 131036063) has the molecular formula C7H7ClN2OS and a molecular weight of 202.67 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one
PubChem CID131036063
Molecular FormulaC7H7ClN2OS
Molecular Weight202.67 g/mol
Exact Mass202.00
IUPAC Name2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one
SMILESC=C(Cl)CSc1nccc(=O)[nH]1
InChIInChI=1S/C7H7ClN2OS/c1-5(8)4-12-7-9-3-2-6(11)10-7/h2-3H,1,4H2,(H,9,10,11)
InChIKeyVKVMFSJTMKZPOD-UHFFFAOYSA-N
XLogP1.61
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.67
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one (CID 131036063) is 2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one is C=C(Cl)CSc1nccc(=O)[nH]1.
What is the InChIKey of 2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is VKVMFSJTMKZPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2OS/c1-5(8)4-12-7-9-3-2-6(11)10-7/h2-3H,1,4H2,(H,9,10,11).
What are the key properties of 2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 202.67 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroprop-2-enylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 131036063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).