2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one

C10H14N2OS — CID 58199522

IUPAC2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCCCCC2
InChIInChI=1S/C10H14N2OS/c13-9-7-5-3-1-2-4-6-8(7)11-10(14)12-9/h1-6H2,(H2,11,12,13,14)
InChIKeyRVWDKWAGIKIEIP-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.09
Rot. Bonds

About 2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one

2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one (PubChem CID 58199522) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one
PubChem CID58199522
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCCCCC2
InChIInChI=1S/C10H14N2OS/c13-9-7-5-3-1-2-4-6-8(7)11-10(14)12-9/h1-6H2,(H2,11,12,13,14)
InChIKeyRVWDKWAGIKIEIP-UHFFFAOYSA-N
XLogP2.09
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one (CID 58199522) is 2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CCCCCC2.
What is the InChIKey of 2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one?
The InChIKey is RVWDKWAGIKIEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c13-9-7-5-3-1-2-4-6-8(7)11-10(14)12-9/h1-6H2,(H2,11,12,13,14).
What are the key properties of 2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one?
2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one has a molecular weight of 210.30 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one is sourced from PubChem (CID 58199522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).