4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one

C11H9ClN2OS — CID 168654846

IUPAC4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one
SMILESO=C1N=CCC(SCc2ccccc2Cl)=N1
InChIInChI=1S/C11H9ClN2OS/c12-9-4-2-1-3-8(9)7-16-10-5-6-13-11(15)14-10/h1-4,6H,5,7H2
InChIKeyQZJFKUCKQQRGHU-UHFFFAOYSA-N
MW252.73 g/mol
LogP3.57
Rot. Bonds2

About 4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one

4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one (PubChem CID 168654846) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one
PubChem CID168654846
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one
SMILESO=C1N=CCC(SCc2ccccc2Cl)=N1
InChIInChI=1S/C11H9ClN2OS/c12-9-4-2-1-3-8(9)7-16-10-5-6-13-11(15)14-10/h1-4,6H,5,7H2
InChIKeyQZJFKUCKQQRGHU-UHFFFAOYSA-N
XLogP3.57
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Thiazole, 4,5-dihydro-2-(2-chlorophenyl)-
CID 206352
4-((4-chlorobenzyl)thio)-5-methylpyrimidin-2(1H)-one
CID 16822735
4-((2-chloro-6-fluorobenzyl)thio)-5-methylpyrimidin-2(1H)-one
CID 16822736
6-[(2-Chlorobenzyl)sulfanyl]pyrimidin-2(1h)-one
CID 239464
4-((2-chloro-6-fluorobenzyl)thio)pyrimidin-2(1H)-one
CID 30595517
4-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 78457824
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
CID 78457929
4-{[(3-Chlorophenyl)methyl]sulfanyl}-5-methyl-1,2-dihydropyrimidin-2-one
CID 16822734
4-(4-chlorobenzylthio)pyrimidin-2(1H)-one
CID 30595510
2-[4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene]imidazole
CID 90303489
2-[(2-Chlorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-amine
CID 154476339
6-[(4-Chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydropyridine
CID 158206655

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one (CID 168654846) is 4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one is O=C1N=CCC(SCc2ccccc2Cl)=N1.
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one?
The InChIKey is QZJFKUCKQQRGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c12-9-4-2-1-3-8(9)7-16-10-5-6-13-11(15)14-10/h1-4,6H,5,7H2.
What are the key properties of 4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one?
4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one has a molecular weight of 252.73 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one is sourced from PubChem (CID 168654846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).