4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

C14H12ClFN2OS — CID 78457824

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=C1N=C2CCCC2C(SCc2c(F)cccc2Cl)=N1
InChIInChI=1S/C14H12ClFN2OS/c15-10-4-2-5-11(16)9(10)7-20-13-8-3-1-6-12(8)17-14(19)18-13/h2,4-5,8H,1,3,6-7H2
InChIKeyLITBMMWYVSBMEE-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.49
Rot. Bonds2

About 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (PubChem CID 78457824) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
PubChem CID78457824
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=C1N=C2CCCC2C(SCc2c(F)cccc2Cl)=N1
InChIInChI=1S/C14H12ClFN2OS/c15-10-4-2-5-11(16)9(10)7-20-13-8-3-1-6-12(8)17-14(19)18-13/h2,4-5,8H,1,3,6-7H2
InChIKeyLITBMMWYVSBMEE-UHFFFAOYSA-N
XLogP4.49
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (CID 78457824) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is O=C1N=C2CCCC2C(SCc2c(F)cccc2Cl)=N1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The InChIKey is LITBMMWYVSBMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c15-10-4-2-5-11(16)9(10)7-20-13-8-3-1-6-12(8)17-14(19)18-13/h2,4-5,8H,1,3,6-7H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one has a molecular weight of 310.78 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 78457824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).