8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione

C11H14N4O2S — CID 823109

IUPAC8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H14N4O2S/c1-4-6-15-7-8(12-11(15)18-5-2)14(3)10(17)13-9(7)16/h4H,1,5-6H2,2-3H3,(H,13,16,17)
InChIKeySVMLUJWVPGNUDD-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.72
Rot. Bonds4

About 8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione

8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 823109) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
PubChem CID823109
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H14N4O2S/c1-4-6-15-7-8(12-11(15)18-5-2)14(3)10(17)13-9(7)16/h4H,1,5-6H2,2-3H3,(H,13,16,17)
InChIKeySVMLUJWVPGNUDD-UHFFFAOYSA-N
XLogP0.72
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2-hydroxypropylsulfanyl)-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3106067
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 747121
3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
CID 3109673
3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
CID 1092001
7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 650364
8-hydrazinyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823143
8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 677420
7-[(E)-but-2-enyl]-8-[(2R)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
CID 7008123
7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
CID 7008122
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
CID 776792
2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 6920301

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione (CID 823109) is 8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is SVMLUJWVPGNUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-4-6-15-7-8(12-11(15)18-5-2)14(3)10(17)13-9(7)16/h4H,1,5-6H2,2-3H3,(H,13,16,17).
What are the key properties of 8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione?
8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 266.33 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 823109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).