2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C10H10N2OS — CID 135857082

IUPAC2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESC#CCSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C10H10N2OS/c1-2-6-14-10-11-8-5-3-4-7(8)9(13)12-10/h1H,3-6H2,(H,11,12,13)
InChIKeyGSRFVSAKODJJAU-UHFFFAOYSA-N
MW206.27 g/mol
LogP0.98
Rot. Bonds2

About 2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135857082) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135857082
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESC#CCSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C10H10N2OS/c1-2-6-14-10-11-8-5-3-4-7(8)9(13)12-10/h1H,3-6H2,(H,11,12,13)
InChIKeyGSRFVSAKODJJAU-UHFFFAOYSA-N
XLogP0.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135857082) is 2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is C#CCSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is GSRFVSAKODJJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-2-6-14-10-11-8-5-3-4-7(8)9(13)12-10/h1H,3-6H2,(H,11,12,13).
What are the key properties of 2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 206.27 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135857082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).