1-bromoethylsulfanylcyclohexane

C8H15BrS — CID 70102575

IUPAC1-bromoethylsulfanylcyclohexane
SMILESCC(Br)SC1CCCCC1
InChIInChI=1S/C8H15BrS/c1-7(9)10-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3
InChIKeyVISUQZLHGGZSSY-UHFFFAOYSA-N
MW223.18 g/mol
LogP3.79
Rot. Bonds2

About 1-bromoethylsulfanylcyclohexane

1-bromoethylsulfanylcyclohexane (PubChem CID 70102575) has the molecular formula C8H15BrS and a molecular weight of 223.18 g/mol. Its IUPAC name is 1-bromoethylsulfanylcyclohexane.

Molecular Properties

Compound Name1-bromoethylsulfanylcyclohexane
PubChem CID70102575
Molecular FormulaC8H15BrS
Molecular Weight223.18 g/mol
Exact Mass222.01
IUPAC Name1-bromoethylsulfanylcyclohexane
SMILESCC(Br)SC1CCCCC1
InChIInChI=1S/C8H15BrS/c1-7(9)10-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3
InChIKeyVISUQZLHGGZSSY-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 53.79
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-bromoethylsulfanylcyclohexane?
The IUPAC name of 1-bromoethylsulfanylcyclohexane (CID 70102575) is 1-bromoethylsulfanylcyclohexane.
What is the SMILES notation for 1-bromoethylsulfanylcyclohexane?
The canonical SMILES for 1-bromoethylsulfanylcyclohexane is CC(Br)SC1CCCCC1.
What is the InChIKey of 1-bromoethylsulfanylcyclohexane?
The InChIKey is VISUQZLHGGZSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrS/c1-7(9)10-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3.
What are the key properties of 1-bromoethylsulfanylcyclohexane?
1-bromoethylsulfanylcyclohexane has a molecular weight of 223.18 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethylsulfanylcyclohexane is sourced from PubChem (CID 70102575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).