4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

C11H16N2OS — CID 75119047

IUPAC4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESCCC(C)SC1=NC(=O)N=C2CCCC21
InChIInChI=1S/C11H16N2OS/c1-3-7(2)15-10-8-5-4-6-9(8)12-11(14)13-10/h7-8H,3-6H2,1-2H3
InChIKeyRNGLQZUXISZBKZ-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.29
Rot. Bonds2

About 4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (PubChem CID 75119047) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
PubChem CID75119047
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESCCC(C)SC1=NC(=O)N=C2CCCC21
InChIInChI=1S/C11H16N2OS/c1-3-7(2)15-10-8-5-4-6-9(8)12-11(14)13-10/h7-8H,3-6H2,1-2H3
InChIKeyRNGLQZUXISZBKZ-UHFFFAOYSA-N
XLogP3.29
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methylpropylsulfanyl)-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 75119049
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
CID 78457932
2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 61382682
5-butan-2-ylsulfanyl-7-cyclopropyl-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione
CID 73450466
2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 61414670
2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
CID 135955699
(2S)-2-butan-2-ylcyclopentan-1-one
CID 89019015
3-(2-methylbutylsulfanyl)cyclohexan-1-one
CID 107752714
2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 65141405
2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 61381918
2-methyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 20801972
3-pentan-2-ylcycloheptan-1-one
CID 107888123

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (CID 75119047) is 4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is CCC(C)SC1=NC(=O)N=C2CCCC21.
What is the InChIKey of 4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The InChIKey is RNGLQZUXISZBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-3-7(2)15-10-8-5-4-6-9(8)12-11(14)13-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one has a molecular weight of 224.33 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 75119047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).