5-prop-2-enylsulfinylpyrimidine

C7H8N2OS — CID 70584024

IUPAC5-prop-2-enylsulfinylpyrimidine
SMILESC=CCS(=O)c1cncnc1
InChIInChI=1S/C7H8N2OS/c1-2-3-11(10)7-4-8-6-9-5-7/h2,4-6H,1,3H2
InChIKeyHXQPNAZMWWGYPQ-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.77
Rot. Bonds3

About 5-prop-2-enylsulfinylpyrimidine

5-prop-2-enylsulfinylpyrimidine (PubChem CID 70584024) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 5-prop-2-enylsulfinylpyrimidine.

Molecular Properties

Compound Name5-prop-2-enylsulfinylpyrimidine
PubChem CID70584024
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name5-prop-2-enylsulfinylpyrimidine
SMILESC=CCS(=O)c1cncnc1
InChIInChI=1S/C7H8N2OS/c1-2-3-11(10)7-4-8-6-9-5-7/h2,4-6H,1,3H2
InChIKeyHXQPNAZMWWGYPQ-UHFFFAOYSA-N
XLogP0.77
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-prop-2-enylsulfinylpyrimidine?
The IUPAC name of 5-prop-2-enylsulfinylpyrimidine (CID 70584024) is 5-prop-2-enylsulfinylpyrimidine.
What is the SMILES notation for 5-prop-2-enylsulfinylpyrimidine?
The canonical SMILES for 5-prop-2-enylsulfinylpyrimidine is C=CCS(=O)c1cncnc1.
What is the InChIKey of 5-prop-2-enylsulfinylpyrimidine?
The InChIKey is HXQPNAZMWWGYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-2-3-11(10)7-4-8-6-9-5-7/h2,4-6H,1,3H2.
What are the key properties of 5-prop-2-enylsulfinylpyrimidine?
5-prop-2-enylsulfinylpyrimidine has a molecular weight of 168.22 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enylsulfinylpyrimidine is sourced from PubChem (CID 70584024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).