2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene

C14H19BrS — CID 79223410

IUPAC2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene
SMILESBrCC1(CCSc2ccccc2)CCCC1
InChIInChI=1S/C14H19BrS/c15-12-14(8-4-5-9-14)10-11-16-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2
InChIKeyVQFQQCGEEHIRTD-UHFFFAOYSA-N
MW299.28 g/mol
LogP5.12
Rot. Bonds5

About 2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene

2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene (PubChem CID 79223410) has the molecular formula C14H19BrS and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene.

Molecular Properties

Compound Name2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene
PubChem CID79223410
Molecular FormulaC14H19BrS
Molecular Weight299.28 g/mol
Exact Mass298.04
IUPAC Name2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene
SMILESBrCC1(CCSc2ccccc2)CCCC1
InChIInChI=1S/C14H19BrS/c15-12-14(8-4-5-9-14)10-11-16-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2
InChIKeyVQFQQCGEEHIRTD-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.28
LogP ≤ 55.12
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 2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene?
The IUPAC name of 2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene (CID 79223410) is 2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene.
What is the SMILES notation for 2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene?
The canonical SMILES for 2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene is BrCC1(CCSc2ccccc2)CCCC1.
What is the InChIKey of 2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene?
The InChIKey is VQFQQCGEEHIRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrS/c15-12-14(8-4-5-9-14)10-11-16-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2.
What are the key properties of 2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene?
2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene has a molecular weight of 299.28 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene is sourced from PubChem (CID 79223410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).