5-phenyl-2-prop-2-ynylsulfanylpyrimidine

C13H10N2S — CID 3567993

IUPAC5-phenyl-2-prop-2-ynylsulfanylpyrimidine
SMILESC#CCSc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C13H10N2S/c1-2-8-16-13-14-9-12(10-15-13)11-6-4-3-5-7-11/h1,3-7,9-10H,8H2
InChIKeyRCOXXSJDIHXWCP-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.87
Rot. Bonds3

About 5-phenyl-2-prop-2-ynylsulfanylpyrimidine

5-phenyl-2-prop-2-ynylsulfanylpyrimidine (PubChem CID 3567993) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-phenyl-2-prop-2-ynylsulfanylpyrimidine.

Molecular Properties

Compound Name5-phenyl-2-prop-2-ynylsulfanylpyrimidine
PubChem CID3567993
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name5-phenyl-2-prop-2-ynylsulfanylpyrimidine
SMILESC#CCSc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C13H10N2S/c1-2-8-16-13-14-9-12(10-15-13)11-6-4-3-5-7-11/h1,3-7,9-10H,8H2
InChIKeyRCOXXSJDIHXWCP-UHFFFAOYSA-N
XLogP2.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-prop-2-ynylsulfanylpyrimidine?
The IUPAC name of 5-phenyl-2-prop-2-ynylsulfanylpyrimidine (CID 3567993) is 5-phenyl-2-prop-2-ynylsulfanylpyrimidine.
What is the SMILES notation for 5-phenyl-2-prop-2-ynylsulfanylpyrimidine?
The canonical SMILES for 5-phenyl-2-prop-2-ynylsulfanylpyrimidine is C#CCSc1ncc(-c2ccccc2)cn1.
What is the InChIKey of 5-phenyl-2-prop-2-ynylsulfanylpyrimidine?
The InChIKey is RCOXXSJDIHXWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c1-2-8-16-13-14-9-12(10-15-13)11-6-4-3-5-7-11/h1,3-7,9-10H,8H2.
What are the key properties of 5-phenyl-2-prop-2-ynylsulfanylpyrimidine?
5-phenyl-2-prop-2-ynylsulfanylpyrimidine has a molecular weight of 226.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-prop-2-ynylsulfanylpyrimidine is sourced from PubChem (CID 3567993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).