8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one

C15H24N4OS2 — CID 4261790

IUPAC8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCCC(CC)CSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C15H24N4OS2/c1-5-7-8-10(6-2)9-22-14-16-11-12(17-14)18(3)15(20)19(4)13(11)21/h10H,5-9H2,1-4H3,(H,16,17)
InChIKeyLHPFYVUIKMCDAH-UHFFFAOYSA-N
MW340.52 g/mol
LogP3.64
Rot. Bonds7

About 8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one

8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 4261790) has the molecular formula C15H24N4OS2 and a molecular weight of 340.52 g/mol. Its IUPAC name is 8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
PubChem CID4261790
Molecular FormulaC15H24N4OS2
Molecular Weight340.52 g/mol
Exact Mass340.14
IUPAC Name8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCCCC(CC)CSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C15H24N4OS2/c1-5-7-8-10(6-2)9-22-14-16-11-12(17-14)18(3)15(20)19(4)13(11)21/h10H,5-9H2,1-4H3,(H,16,17)
InChIKeyLHPFYVUIKMCDAH-UHFFFAOYSA-N
XLogP3.64
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 53.64
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-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (CID 4261790) is 8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is CCCCC(CC)CSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C.
What is the InChIKey of 8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is LHPFYVUIKMCDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS2/c1-5-7-8-10(6-2)9-22-14-16-11-12(17-14)18(3)15(20)19(4)13(11)21/h10H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 340.52 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 4261790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).