1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene

C12H16BrClS — CID 65012063

IUPAC1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene
SMILESCC(C)C(CBr)CSc1ccccc1Cl
InChIInChI=1S/C12H16BrClS/c1-9(2)10(7-13)8-15-12-6-4-3-5-11(12)14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyDBYJVUHGBMIYLF-UHFFFAOYSA-N
MW307.68 g/mol
LogP5.10
Rot. Bonds5

About 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene

1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene (PubChem CID 65012063) has the molecular formula C12H16BrClS and a molecular weight of 307.68 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene
PubChem CID65012063
Molecular FormulaC12H16BrClS
Molecular Weight307.68 g/mol
Exact Mass305.98
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene
SMILESCC(C)C(CBr)CSc1ccccc1Cl
InChIInChI=1S/C12H16BrClS/c1-9(2)10(7-13)8-15-12-6-4-3-5-11(12)14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyDBYJVUHGBMIYLF-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.68
LogP ≤ 55.10
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)sulfanyl-3-methylbutan-2-yl]hydrazine
CID 105237636
2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene
CID 65011948
(2S)-1-(2-chlorophenyl)sulfanylbutan-2-amine
CID 104932240
1-(2-chlorophenyl)sulfanyl-3-methylpentan-2-ol
CID 66152395
3-(2-chlorophenyl)sulfanylpropane-1,2-diol
CID 78912037
2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene
CID 65011768
1-(2-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine
CID 79178847
1-(2-chlorophenyl)sulfanyl-4-methyl-N-propylpentan-2-amine
CID 66141176
1-bromo-3-methyl-2-(methylsulfanylmethyl)butane
CID 65012065
1-(2-chlorophenyl)sulfanyl-N-ethyl-4-methylhexan-2-amine
CID 66141352
[1-(2-chlorophenyl)sulfanyl-6-methylheptan-2-yl]hydrazine
CID 105237772
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-amine
CID 66139564

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene (CID 65012063) is 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene is CC(C)C(CBr)CSc1ccccc1Cl.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene?
The InChIKey is DBYJVUHGBMIYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClS/c1-9(2)10(7-13)8-15-12-6-4-3-5-11(12)14/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene?
1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene has a molecular weight of 307.68 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]sulfanyl-2-chlorobenzene is sourced from PubChem (CID 65012063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).