1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene

C15H21BrCl2S — CID 114271575

IUPAC1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
SMILESCC(C)(C)SCCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrCl2S/c1-14(2,3)19-9-8-15(10-17,11-18)12-4-6-13(16)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyNGKKMRVZHOZASZ-UHFFFAOYSA-N
MW384.21 g/mol
LogP6.09
Rot. Bonds6

About 1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene

1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene (PubChem CID 114271575) has the molecular formula C15H21BrCl2S and a molecular weight of 384.21 g/mol. Its IUPAC name is 1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
PubChem CID114271575
Molecular FormulaC15H21BrCl2S
Molecular Weight384.21 g/mol
Exact Mass381.99
IUPAC Name1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
SMILESCC(C)(C)SCCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrCl2S/c1-14(2,3)19-9-8-15(10-17,11-18)12-4-6-13(16)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyNGKKMRVZHOZASZ-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.21
LogP ≤ 56.09
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-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
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1-bromo-4-[1-chloro-2-(chloromethyl)decan-2-yl]benzene
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1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene
CID 79453845
1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 106734886
1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene
CID 79453506
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CID 103018999
1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene
CID 79444718
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,2-dimethylbenzene
CID 79444727
1-bromo-4-[4-chloro-3-(chloromethyl)-3-phenylbutoxy]benzene
CID 79446583
1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one
CID 43218955
2-(4-bromophenyl)propan-2-amine;hydroiodide
CID 163210830

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene (CID 114271575) is 1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene is CC(C)(C)SCCC(CCl)(CCl)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene?
The InChIKey is NGKKMRVZHOZASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrCl2S/c1-14(2,3)19-9-8-15(10-17,11-18)12-4-6-13(16)7-5-12/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene?
1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene has a molecular weight of 384.21 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene is sourced from PubChem (CID 114271575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).