2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one

C9H14N2OS — CID 78298951

IUPAC2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one
SMILESO=C1NC(=S)NC2CCCCCC12
InChIInChI=1S/C9H14N2OS/c12-8-6-4-2-1-3-5-7(6)10-9(13)11-8/h6-7H,1-5H2,(H2,10,11,12,13)
InChIKeyDHJTXKFZCIEUOW-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.94
Rot. Bonds

About 2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one

2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 78298951) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one
PubChem CID78298951
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one
SMILESO=C1NC(=S)NC2CCCCCC12
InChIInChI=1S/C9H14N2OS/c12-8-6-4-2-1-3-5-7(6)10-9(13)11-8/h6-7H,1-5H2,(H2,10,11,12,13)
InChIKeyDHJTXKFZCIEUOW-UHFFFAOYSA-N
XLogP0.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one (CID 78298951) is 2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one is O=C1NC(=S)NC2CCCCCC12.
What is the InChIKey of 2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is DHJTXKFZCIEUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c12-8-6-4-2-1-3-5-7(6)10-9(13)11-8/h6-7H,1-5H2,(H2,10,11,12,13).
What are the key properties of 2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one?
2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 198.29 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 78298951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).