4-(3-chloropropylsulfanyl)-2-methylpyrimidine

C8H11ClN2S — CID 66127843

IUPAC4-(3-chloropropylsulfanyl)-2-methylpyrimidine
SMILESCc1nccc(SCCCCl)n1
InChIInChI=1S/C8H11ClN2S/c1-7-10-5-3-8(11-7)12-6-2-4-9/h3,5H,2,4,6H2,1H3
InChIKeyCMCBAHWSRQMVQV-UHFFFAOYSA-N
MW202.71 g/mol
LogP2.51
Rot. Bonds4

About 4-(3-chloropropylsulfanyl)-2-methylpyrimidine

4-(3-chloropropylsulfanyl)-2-methylpyrimidine (PubChem CID 66127843) has the molecular formula C8H11ClN2S and a molecular weight of 202.71 g/mol. Its IUPAC name is 4-(3-chloropropylsulfanyl)-2-methylpyrimidine.

Molecular Properties

Compound Name4-(3-chloropropylsulfanyl)-2-methylpyrimidine
PubChem CID66127843
Molecular FormulaC8H11ClN2S
Molecular Weight202.71 g/mol
Exact Mass202.03
IUPAC Name4-(3-chloropropylsulfanyl)-2-methylpyrimidine
SMILESCc1nccc(SCCCCl)n1
InChIInChI=1S/C8H11ClN2S/c1-7-10-5-3-8(11-7)12-6-2-4-9/h3,5H,2,4,6H2,1H3
InChIKeyCMCBAHWSRQMVQV-UHFFFAOYSA-N
XLogP2.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropylsulfanyl)-2-methylpyrimidine?
The IUPAC name of 4-(3-chloropropylsulfanyl)-2-methylpyrimidine (CID 66127843) is 4-(3-chloropropylsulfanyl)-2-methylpyrimidine.
What is the SMILES notation for 4-(3-chloropropylsulfanyl)-2-methylpyrimidine?
The canonical SMILES for 4-(3-chloropropylsulfanyl)-2-methylpyrimidine is Cc1nccc(SCCCCl)n1.
What is the InChIKey of 4-(3-chloropropylsulfanyl)-2-methylpyrimidine?
The InChIKey is CMCBAHWSRQMVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2S/c1-7-10-5-3-8(11-7)12-6-2-4-9/h3,5H,2,4,6H2,1H3.
What are the key properties of 4-(3-chloropropylsulfanyl)-2-methylpyrimidine?
4-(3-chloropropylsulfanyl)-2-methylpyrimidine has a molecular weight of 202.71 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylsulfanyl)-2-methylpyrimidine is sourced from PubChem (CID 66127843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).