1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene

C14H18BrClS — CID 114790088

IUPAC1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene
SMILESClc1ccc(CSCC2(CBr)CCCC2)cc1
InChIInChI=1S/C14H18BrClS/c15-10-14(7-1-2-8-14)11-17-9-12-3-5-13(16)6-4-12/h3-6H,1-2,7-11H2
InChIKeyPBRZQHUKQYHZDW-UHFFFAOYSA-N
MW333.72 g/mol
LogP5.53
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene

1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene (PubChem CID 114790088) has the molecular formula C14H18BrClS and a molecular weight of 333.72 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene
PubChem CID114790088
Molecular FormulaC14H18BrClS
Molecular Weight333.72 g/mol
Exact Mass332.00
IUPAC Name1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene
SMILESClc1ccc(CSCC2(CBr)CCCC2)cc1
InChIInChI=1S/C14H18BrClS/c15-10-14(7-1-2-8-14)11-17-9-12-3-5-13(16)6-4-12/h3-6H,1-2,7-11H2
InChIKeyPBRZQHUKQYHZDW-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.72
LogP ≤ 55.53
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-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene (CID 114790088) is 1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene is Clc1ccc(CSCC2(CBr)CCCC2)cc1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene?
The InChIKey is PBRZQHUKQYHZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClS/c15-10-14(7-1-2-8-14)11-17-9-12-3-5-13(16)6-4-12/h3-6H,1-2,7-11H2.
What are the key properties of 1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene?
1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene has a molecular weight of 333.72 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene is sourced from PubChem (CID 114790088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).