5-chloro-2-prop-2-ynylsulfanylpyrimidine

C7H5ClN2S — CID 12958928

IUPAC5-chloro-2-prop-2-ynylsulfanylpyrimidine
SMILESC#CCSc1ncc(Cl)cn1
InChIInChI=1S/C7H5ClN2S/c1-2-3-11-7-9-4-6(8)5-10-7/h1,4-5H,3H2
InChIKeyKCFLVIFHMXKXSG-UHFFFAOYSA-N
MW184.65 g/mol
LogP1.86
Rot. Bonds2

About 5-chloro-2-prop-2-ynylsulfanylpyrimidine

5-chloro-2-prop-2-ynylsulfanylpyrimidine (PubChem CID 12958928) has the molecular formula C7H5ClN2S and a molecular weight of 184.65 g/mol. Its IUPAC name is 5-chloro-2-prop-2-ynylsulfanylpyrimidine.

Molecular Properties

Compound Name5-chloro-2-prop-2-ynylsulfanylpyrimidine
PubChem CID12958928
Molecular FormulaC7H5ClN2S
Molecular Weight184.65 g/mol
Exact Mass183.99
IUPAC Name5-chloro-2-prop-2-ynylsulfanylpyrimidine
SMILESC#CCSc1ncc(Cl)cn1
InChIInChI=1S/C7H5ClN2S/c1-2-3-11-7-9-4-6(8)5-10-7/h1,4-5H,3H2
InChIKeyKCFLVIFHMXKXSG-UHFFFAOYSA-N
XLogP1.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.65
LogP ≤ 51.86
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-chloro-2-prop-2-ynylsulfanylpyrimidine?
The IUPAC name of 5-chloro-2-prop-2-ynylsulfanylpyrimidine (CID 12958928) is 5-chloro-2-prop-2-ynylsulfanylpyrimidine.
What is the SMILES notation for 5-chloro-2-prop-2-ynylsulfanylpyrimidine?
The canonical SMILES for 5-chloro-2-prop-2-ynylsulfanylpyrimidine is C#CCSc1ncc(Cl)cn1.
What is the InChIKey of 5-chloro-2-prop-2-ynylsulfanylpyrimidine?
The InChIKey is KCFLVIFHMXKXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2S/c1-2-3-11-7-9-4-6(8)5-10-7/h1,4-5H,3H2.
What are the key properties of 5-chloro-2-prop-2-ynylsulfanylpyrimidine?
5-chloro-2-prop-2-ynylsulfanylpyrimidine has a molecular weight of 184.65 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-prop-2-ynylsulfanylpyrimidine is sourced from PubChem (CID 12958928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).