1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene

C13H18BrFS — CID 64998640

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene
SMILESCCC(CC)(CBr)CSc1ccc(F)cc1
InChIInChI=1S/C13H18BrFS/c1-3-13(4-2,9-14)10-16-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyJJQNWJWHBLBBHT-UHFFFAOYSA-N
MW305.26 g/mol
LogP5.12
Rot. Bonds6

About 1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene

1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene (PubChem CID 64998640) has the molecular formula C13H18BrFS and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene
PubChem CID64998640
Molecular FormulaC13H18BrFS
Molecular Weight305.26 g/mol
Exact Mass304.03
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene
SMILESCCC(CC)(CBr)CSc1ccc(F)cc1
InChIInChI=1S/C13H18BrFS/c1-3-13(4-2,9-14)10-16-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyJJQNWJWHBLBBHT-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.26
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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Related Compounds

[2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene
CID 64998586
1-ethylsulfanyl-4-fluorobenzene;methanol
CID 178124027
2-[2-(bromomethyl)-2-ethylbutyl]sulfanylthiophene
CID 64998800
2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol
CID 163489041
2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene
CID 79455392
1-(4-fluorophenyl)sulfanyl-2-phenylpropan-2-ol
CID 55068428
1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene
CID 66050911
(S)-(4-ethylsulfanylphenyl)-(4-fluorophenyl)methanol
CID 7154353
1-[2-(bromomethyl)-2-ethylbutyl]-6-fluoroindole-2,3-dione
CID 64998346
(2S)-1-(4-fluorophenyl)sulfanylpropan-2-amine
CID 95436389
1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene
CID 135322265
1-(4-fluorophenyl)sulfanylpentan-2-one
CID 62043404

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene (CID 64998640) is 1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene is CCC(CC)(CBr)CSc1ccc(F)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene?
The InChIKey is JJQNWJWHBLBBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFS/c1-3-13(4-2,9-14)10-16-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene?
1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene has a molecular weight of 305.26 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene is sourced from PubChem (CID 64998640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).