1-(bromomethylsulfanyl)adamantane

C11H17BrS — CID 20706912

IUPAC1-(bromomethylsulfanyl)adamantane
SMILESBrCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17BrS/c12-7-13-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2
InChIKeyQCZHZVCDWUMVPO-UHFFFAOYSA-N
MW261.23 g/mol
LogP4.04
Rot. Bonds2

About 1-(bromomethylsulfanyl)adamantane

1-(bromomethylsulfanyl)adamantane (PubChem CID 20706912) has the molecular formula C11H17BrS and a molecular weight of 261.23 g/mol. Its IUPAC name is 1-(bromomethylsulfanyl)adamantane.

Molecular Properties

Compound Name1-(bromomethylsulfanyl)adamantane
PubChem CID20706912
Molecular FormulaC11H17BrS
Molecular Weight261.23 g/mol
Exact Mass260.02
IUPAC Name1-(bromomethylsulfanyl)adamantane
SMILESBrCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17BrS/c12-7-13-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2
InChIKeyQCZHZVCDWUMVPO-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Methyl adamantyl sulfide
CID 12011607
Adamantylethynyl sulfide
CID 129744577
Dimethyl(tricyclo[3.3.1.1~3,7~]decan-1-yl)sulfanium iodide
CID 24195641
1-(Butylsulfanyl)adamantane
CID 14942034
1-Adamantyl(dimethyl)sulfanium
CID 3913397
Sodium 1-adamantylsulfanylmethanethiolate
CID 20706910
(3,5-Dimethyl-1-adamantyl)-dimethylsulfanium
CID 58085544
1-Tert-butylsulfanyladamantane
CID 59574772
1-Ethylsulfanyladamantane
CID 89010401
1-(Methylsulfanylmethylsulfanyl)adamantane
CID 91472444
1,3-Dimethyl-5-methylsulfanyladamantane
CID 123993452
1-Methyl-3-methylsulfanyladamantane
CID 170151497

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethylsulfanyl)adamantane?
The IUPAC name of 1-(bromomethylsulfanyl)adamantane (CID 20706912) is 1-(bromomethylsulfanyl)adamantane.
What is the SMILES notation for 1-(bromomethylsulfanyl)adamantane?
The canonical SMILES for 1-(bromomethylsulfanyl)adamantane is BrCSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(bromomethylsulfanyl)adamantane?
The InChIKey is QCZHZVCDWUMVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrS/c12-7-13-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2.
What are the key properties of 1-(bromomethylsulfanyl)adamantane?
1-(bromomethylsulfanyl)adamantane has a molecular weight of 261.23 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfanyl)adamantane is sourced from PubChem (CID 20706912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).