1-(2-bromoethyl)-4-methylsulfanylpiperidine

C8H16BrNS — CID 126974921

IUPAC1-(2-bromoethyl)-4-methylsulfanylpiperidine
SMILESCSC1CCN(CCBr)CC1
InChIInChI=1S/C8H16BrNS/c1-11-8-2-5-10(6-3-8)7-4-9/h8H,2-7H2,1H3
InChIKeyYCEIBDIQMDSROT-UHFFFAOYSA-N
MW238.19 g/mol
LogP2.21
Rot. Bonds3

About 1-(2-bromoethyl)-4-methylsulfanylpiperidine

1-(2-bromoethyl)-4-methylsulfanylpiperidine (PubChem CID 126974921) has the molecular formula C8H16BrNS and a molecular weight of 238.19 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-methylsulfanylpiperidine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-methylsulfanylpiperidine
PubChem CID126974921
Molecular FormulaC8H16BrNS
Molecular Weight238.19 g/mol
Exact Mass237.02
IUPAC Name1-(2-bromoethyl)-4-methylsulfanylpiperidine
SMILESCSC1CCN(CCBr)CC1
InChIInChI=1S/C8H16BrNS/c1-11-8-2-5-10(6-3-8)7-4-9/h8H,2-7H2,1H3
InChIKeyYCEIBDIQMDSROT-UHFFFAOYSA-N
XLogP2.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(2-bromoethyl)-4-methylsulfanylpiperidine?
The IUPAC name of 1-(2-bromoethyl)-4-methylsulfanylpiperidine (CID 126974921) is 1-(2-bromoethyl)-4-methylsulfanylpiperidine.
What is the SMILES notation for 1-(2-bromoethyl)-4-methylsulfanylpiperidine?
The canonical SMILES for 1-(2-bromoethyl)-4-methylsulfanylpiperidine is CSC1CCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-methylsulfanylpiperidine?
The InChIKey is YCEIBDIQMDSROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNS/c1-11-8-2-5-10(6-3-8)7-4-9/h8H,2-7H2,1H3.
What are the key properties of 1-(2-bromoethyl)-4-methylsulfanylpiperidine?
1-(2-bromoethyl)-4-methylsulfanylpiperidine has a molecular weight of 238.19 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-methylsulfanylpiperidine is sourced from PubChem (CID 126974921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).