4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

C14H13ClN2OS — CID 78457828

IUPAC4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=C1N=C2CCCC2C(SCc2cccc(Cl)c2)=N1
InChIInChI=1S/C14H13ClN2OS/c15-10-4-1-3-9(7-10)8-19-13-11-5-2-6-12(11)16-14(18)17-13/h1,3-4,7,11H,2,5-6,8H2
InChIKeyHXKCDYAEWNMYHH-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.35
Rot. Bonds2

About 4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (PubChem CID 78457828) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
PubChem CID78457828
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=C1N=C2CCCC2C(SCc2cccc(Cl)c2)=N1
InChIInChI=1S/C14H13ClN2OS/c15-10-4-1-3-9(7-10)8-19-13-11-5-2-6-12(11)16-14(18)17-13/h1,3-4,7,11H,2,5-6,8H2
InChIKeyHXKCDYAEWNMYHH-UHFFFAOYSA-N
XLogP4.35
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (CID 78457828) is 4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is O=C1N=C2CCCC2C(SCc2cccc(Cl)c2)=N1.
What is the InChIKey of 4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The InChIKey is HXKCDYAEWNMYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c15-10-4-1-3-9(7-10)8-19-13-11-5-2-6-12(11)16-14(18)17-13/h1,3-4,7,11H,2,5-6,8H2.
What are the key properties of 4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one has a molecular weight of 292.79 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 78457828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).