8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one

C13H20N4OS2 — CID 3958004

IUPAC8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCCC(C)Sc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C13H20N4OS2/c1-5-6-7-8(2)20-12-14-9-10(15-12)16(3)13(18)17(4)11(9)19/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyGSHKIOMIOUHOPF-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.00
Rot. Bonds5

About 8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one

8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 3958004) has the molecular formula C13H20N4OS2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
PubChem CID3958004
Molecular FormulaC13H20N4OS2
Molecular Weight312.46 g/mol
Exact Mass312.11
IUPAC Name8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCCC(C)Sc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C13H20N4OS2/c1-5-6-7-8(2)20-12-14-9-10(15-12)16(3)13(18)17(4)11(9)19/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyGSHKIOMIOUHOPF-UHFFFAOYSA-N
XLogP3.00
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (CID 3958004) is 8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is CCCCC(C)Sc1nc2c([nH]1)c(=S)n(C)c(=O)n2C.
What is the InChIKey of 8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is GSHKIOMIOUHOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS2/c1-5-6-7-8(2)20-12-14-9-10(15-12)16(3)13(18)17(4)11(9)19/h8H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 312.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3958004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).