1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene

C12H14BrClS — CID 65007483

IUPAC1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene
SMILESClc1ccc(SCC2(CBr)CCC2)cc1
InChIInChI=1S/C12H14BrClS/c13-8-12(6-1-7-12)9-15-11-4-2-10(14)3-5-11/h2-5H,1,6-9H2
InChIKeyBTMIFSVIHGYDPE-UHFFFAOYSA-N
MW305.67 g/mol
LogP5.00
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene

1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene (PubChem CID 65007483) has the molecular formula C12H14BrClS and a molecular weight of 305.67 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene
PubChem CID65007483
Molecular FormulaC12H14BrClS
Molecular Weight305.67 g/mol
Exact Mass303.97
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene
SMILESClc1ccc(SCC2(CBr)CCC2)cc1
InChIInChI=1S/C12H14BrClS/c13-8-12(6-1-7-12)9-15-11-4-2-10(14)3-5-11/h2-5H,1,6-9H2
InChIKeyBTMIFSVIHGYDPE-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.67
LogP ≤ 55.00
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)cyclobutyl]methylsulfanyl]-4-chlorobenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene (CID 65007483) is 1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene is Clc1ccc(SCC2(CBr)CCC2)cc1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene?
The InChIKey is BTMIFSVIHGYDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClS/c13-8-12(6-1-7-12)9-15-11-4-2-10(14)3-5-11/h2-5H,1,6-9H2.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene?
1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene has a molecular weight of 305.67 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene is sourced from PubChem (CID 65007483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).