1-bromo-2-(2-phenylsulfanylethyl)cycloheptane

C15H21BrS — CID 79228964

IUPAC1-bromo-2-(2-phenylsulfanylethyl)cycloheptane
SMILESBrC1CCCCCC1CCSc1ccccc1
InChIInChI=1S/C15H21BrS/c16-15-10-6-1-3-7-13(15)11-12-17-14-8-4-2-5-9-14/h2,4-5,8-9,13,15H,1,3,6-7,10-12H2
InChIKeyLLOKDXUZMADGDR-UHFFFAOYSA-N
MW313.30 g/mol
LogP5.51
Rot. Bonds4

About 1-bromo-2-(2-phenylsulfanylethyl)cycloheptane

1-bromo-2-(2-phenylsulfanylethyl)cycloheptane (PubChem CID 79228964) has the molecular formula C15H21BrS and a molecular weight of 313.30 g/mol. Its IUPAC name is 1-bromo-2-(2-phenylsulfanylethyl)cycloheptane.

Molecular Properties

Compound Name1-bromo-2-(2-phenylsulfanylethyl)cycloheptane
PubChem CID79228964
Molecular FormulaC15H21BrS
Molecular Weight313.30 g/mol
Exact Mass312.05
IUPAC Name1-bromo-2-(2-phenylsulfanylethyl)cycloheptane
SMILESBrC1CCCCCC1CCSc1ccccc1
InChIInChI=1S/C15H21BrS/c16-15-10-6-1-3-7-13(15)11-12-17-14-8-4-2-5-9-14/h2,4-5,8-9,13,15H,1,3,6-7,10-12H2
InChIKeyLLOKDXUZMADGDR-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.30
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromo-2-(2-phenylsulfanylethyl)cycloheptane?
The IUPAC name of 1-bromo-2-(2-phenylsulfanylethyl)cycloheptane (CID 79228964) is 1-bromo-2-(2-phenylsulfanylethyl)cycloheptane.
What is the SMILES notation for 1-bromo-2-(2-phenylsulfanylethyl)cycloheptane?
The canonical SMILES for 1-bromo-2-(2-phenylsulfanylethyl)cycloheptane is BrC1CCCCCC1CCSc1ccccc1.
What is the InChIKey of 1-bromo-2-(2-phenylsulfanylethyl)cycloheptane?
The InChIKey is LLOKDXUZMADGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrS/c16-15-10-6-1-3-7-13(15)11-12-17-14-8-4-2-5-9-14/h2,4-5,8-9,13,15H,1,3,6-7,10-12H2.
What are the key properties of 1-bromo-2-(2-phenylsulfanylethyl)cycloheptane?
1-bromo-2-(2-phenylsulfanylethyl)cycloheptane has a molecular weight of 313.30 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-phenylsulfanylethyl)cycloheptane is sourced from PubChem (CID 79228964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).