8-prop-2-enylsulfanyl-7H-purin-2-amine

C8H9N5S — CID 70599685

IUPAC8-prop-2-enylsulfanyl-7H-purin-2-amine
SMILESC=CCSc1nc2nc(N)ncc2[nH]1
InChIInChI=1S/C8H9N5S/c1-2-3-14-8-11-5-4-10-7(9)12-6(5)13-8/h2,4H,1,3H2,(H3,9,10,11,12,13)
InChIKeyWEJLQKOOCXLHSH-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.21
Rot. Bonds3

About 8-prop-2-enylsulfanyl-7H-purin-2-amine

8-prop-2-enylsulfanyl-7H-purin-2-amine (PubChem CID 70599685) has the molecular formula C8H9N5S and a molecular weight of 207.26 g/mol. Its IUPAC name is 8-prop-2-enylsulfanyl-7H-purin-2-amine.

Molecular Properties

Compound Name8-prop-2-enylsulfanyl-7H-purin-2-amine
PubChem CID70599685
Molecular FormulaC8H9N5S
Molecular Weight207.26 g/mol
Exact Mass207.06
IUPAC Name8-prop-2-enylsulfanyl-7H-purin-2-amine
SMILESC=CCSc1nc2nc(N)ncc2[nH]1
InChIInChI=1S/C8H9N5S/c1-2-3-14-8-11-5-4-10-7(9)12-6(5)13-8/h2,4H,1,3H2,(H3,9,10,11,12,13)
InChIKeyWEJLQKOOCXLHSH-UHFFFAOYSA-N
XLogP1.21
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-prop-2-enylsulfanyl-7H-purin-2-amine?
The IUPAC name of 8-prop-2-enylsulfanyl-7H-purin-2-amine (CID 70599685) is 8-prop-2-enylsulfanyl-7H-purin-2-amine.
What is the SMILES notation for 8-prop-2-enylsulfanyl-7H-purin-2-amine?
The canonical SMILES for 8-prop-2-enylsulfanyl-7H-purin-2-amine is C=CCSc1nc2nc(N)ncc2[nH]1.
What is the InChIKey of 8-prop-2-enylsulfanyl-7H-purin-2-amine?
The InChIKey is WEJLQKOOCXLHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5S/c1-2-3-14-8-11-5-4-10-7(9)12-6(5)13-8/h2,4H,1,3H2,(H3,9,10,11,12,13).
What are the key properties of 8-prop-2-enylsulfanyl-7H-purin-2-amine?
8-prop-2-enylsulfanyl-7H-purin-2-amine has a molecular weight of 207.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-enylsulfanyl-7H-purin-2-amine is sourced from PubChem (CID 70599685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).