2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C10H14N2OS — CID 135618188

IUPAC2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C10H14N2OS/c1-14-10-11-8-6-4-2-3-5-7(8)9(13)12-10/h2-6H2,1H3,(H,11,12,13)
InChIKeyKJPBRFUDKKJUHJ-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.76
Rot. Bonds1

About 2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135618188) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135618188
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C10H14N2OS/c1-14-10-11-8-6-4-2-3-5-7(8)9(13)12-10/h2-6H2,1H3,(H,11,12,13)
InChIKeyKJPBRFUDKKJUHJ-UHFFFAOYSA-N
XLogP1.76
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135618188) is 2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CCCCC2.
What is the InChIKey of 2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is KJPBRFUDKKJUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-14-10-11-8-6-4-2-3-5-7(8)9(13)12-10/h2-6H2,1H3,(H,11,12,13).
What are the key properties of 2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 210.30 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135618188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).