2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one

C11H9ClN2OS — CID 66145314

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(CSc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C11H9ClN2OS/c12-8-1-3-9(4-2-8)16-7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyGELYFCBGHWUPMA-UHFFFAOYSA-N
MW252.73 g/mol
LogP2.72
Rot. Bonds3

About 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one

2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 66145314) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID66145314
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(CSc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C11H9ClN2OS/c12-8-1-3-9(4-2-8)16-7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyGELYFCBGHWUPMA-UHFFFAOYSA-N
XLogP2.72
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 66145314) is 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one is O=c1ccnc(CSc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is GELYFCBGHWUPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c12-8-1-3-9(4-2-8)16-7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15).
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 252.73 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 66145314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).