2-[2-(bromomethyl)butylsulfanyl]pyrimidine

C9H13BrN2S — CID 65000205

IUPAC2-[2-(bromomethyl)butylsulfanyl]pyrimidine
SMILESCCC(CBr)CSc1ncccn1
InChIInChI=1S/C9H13BrN2S/c1-2-8(6-10)7-13-9-11-4-3-5-12-9/h3-5,8H,2,6-7H2,1H3
InChIKeyIDWOBUASWDFYPU-UHFFFAOYSA-N
MW261.19 g/mol
LogP2.99
Rot. Bonds5

About 2-[2-(bromomethyl)butylsulfanyl]pyrimidine

2-[2-(bromomethyl)butylsulfanyl]pyrimidine (PubChem CID 65000205) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 2-[2-(bromomethyl)butylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(bromomethyl)butylsulfanyl]pyrimidine
PubChem CID65000205
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name2-[2-(bromomethyl)butylsulfanyl]pyrimidine
SMILESCCC(CBr)CSc1ncccn1
InChIInChI=1S/C9H13BrN2S/c1-2-8(6-10)7-13-9-11-4-3-5-12-9/h3-5,8H,2,6-7H2,1H3
InChIKeyIDWOBUASWDFYPU-UHFFFAOYSA-N
XLogP2.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)butylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(bromomethyl)butylsulfanyl]pyrimidine (CID 65000205) is 2-[2-(bromomethyl)butylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(bromomethyl)butylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(bromomethyl)butylsulfanyl]pyrimidine is CCC(CBr)CSc1ncccn1.
What is the InChIKey of 2-[2-(bromomethyl)butylsulfanyl]pyrimidine?
The InChIKey is IDWOBUASWDFYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/c1-2-8(6-10)7-13-9-11-4-3-5-12-9/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 2-[2-(bromomethyl)butylsulfanyl]pyrimidine?
2-[2-(bromomethyl)butylsulfanyl]pyrimidine has a molecular weight of 261.19 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)butylsulfanyl]pyrimidine is sourced from PubChem (CID 65000205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).