1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene

C13H18BrClS — CID 103288085

IUPAC1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene
SMILESCCCC(CBr)CSCc1ccccc1Cl
InChIInChI=1S/C13H18BrClS/c1-2-5-11(8-14)9-16-10-12-6-3-4-7-13(12)15/h3-4,6-7,11H,2,5,8-10H2,1H3
InChIKeyIREZKQJHZXVHEI-UHFFFAOYSA-N
MW321.71 g/mol
LogP5.38
Rot. Bonds7

About 1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene

1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene (PubChem CID 103288085) has the molecular formula C13H18BrClS and a molecular weight of 321.71 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene
PubChem CID103288085
Molecular FormulaC13H18BrClS
Molecular Weight321.71 g/mol
Exact Mass320.00
IUPAC Name1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene
SMILESCCCC(CBr)CSCc1ccccc1Cl
InChIInChI=1S/C13H18BrClS/c1-2-5-11(8-14)9-16-10-12-6-3-4-7-13(12)15/h3-4,6-7,11H,2,5,8-10H2,1H3
InChIKeyIREZKQJHZXVHEI-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.71
LogP ≤ 55.38
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

1-[(2-chlorophenyl)methylsulfanyl]-N-methylpentan-2-amine
CID 103291082
1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene
CID 103288088
3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226526
N-[2-[(2-chlorophenyl)methylsulfanyl]-1-phenylethyl]propan-1-amine
CID 103291043
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163
1-amino-3-[(2-chlorophenyl)methylsulfanyl]propan-2-ol
CID 103288623
[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-trimethylsilane
CID 106324208
3-[(2-chlorophenyl)methylsulfanyl]-2-(methylamino)propan-1-ol
CID 103291354
2-[(2-chlorophenyl)methylsulfanyl]-1-(2-methylphenyl)ethanamine
CID 103290995
ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate
CID 103289594
1-[(2-chlorophenyl)methylsulfanyl]-N-ethyl-3-methoxypropan-2-amine
CID 107511567
(2S)-1-(2-chlorophenyl)pentan-2-amine
CID 104932386

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene (CID 103288085) is 1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene is CCCC(CBr)CSCc1ccccc1Cl.
What is the InChIKey of 1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene?
The InChIKey is IREZKQJHZXVHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClS/c1-2-5-11(8-14)9-16-10-12-6-3-4-7-13(12)15/h3-4,6-7,11H,2,5,8-10H2,1H3.
What are the key properties of 1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene?
1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene has a molecular weight of 321.71 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene is sourced from PubChem (CID 103288085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).