bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane

C16H27BrS — CID 58078184

IUPACbromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane
SMILESCc1ccc(C)c(CCCCCCS(C)(C)Br)c1
InChIInChI=1S/C16H27BrS/c1-14-10-11-15(2)16(13-14)9-7-5-6-8-12-18(3,4)17/h10-11,13H,5-9,12H2,1-4H3
InChIKeyWFRDRVRBCQHQMI-UHFFFAOYSA-N
MW331.36 g/mol
LogP5.78
Rot. Bonds7

About bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane

bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane (PubChem CID 58078184) has the molecular formula C16H27BrS and a molecular weight of 331.36 g/mol. Its IUPAC name is bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane.

Molecular Properties

Compound Namebromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane
PubChem CID58078184
Molecular FormulaC16H27BrS
Molecular Weight331.36 g/mol
Exact Mass330.10
IUPAC Namebromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane
SMILESCc1ccc(C)c(CCCCCCS(C)(C)Br)c1
InChIInChI=1S/C16H27BrS/c1-14-10-11-15(2)16(13-14)9-7-5-6-8-12-18(3,4)17/h10-11,13H,5-9,12H2,1-4H3
InChIKeyWFRDRVRBCQHQMI-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.36
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride
CID 98702218
CID 68534782
CID 68534782
2-butyl-1,4-dimethylbenzene;ethane;ethene
CID 177226937
2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene
CID 64508120
2-(2-chloroethyl)-1,4-dimethylbenzene
CID 53403519
2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430
1,4-dimethyl-2-(3-propoxypropyl)benzene
CID 121277387
2-(bromomethyl)-1,4-dimethylbenzene;methane
CID 178158630
CID 68591460
CID 68591460
cesium 4-(2,5-dimethylphenyl)butanoate
CID 140689556
6-(2,5-dimethylphenyl)hexan-3-one
CID 64522526
N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54957844

Frequently Asked Questions

What is the IUPAC name of bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane?
The IUPAC name of bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane (CID 58078184) is bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane.
What is the SMILES notation for bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane?
The canonical SMILES for bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane is Cc1ccc(C)c(CCCCCCS(C)(C)Br)c1.
What is the InChIKey of bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane?
The InChIKey is WFRDRVRBCQHQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrS/c1-14-10-11-15(2)16(13-14)9-7-5-6-8-12-18(3,4)17/h10-11,13H,5-9,12H2,1-4H3.
What are the key properties of bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane?
bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane has a molecular weight of 331.36 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane is sourced from PubChem (CID 58078184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).