1-(6-bromohexoxy)-4-methylsulfanylbenzene

C13H19BrOS — CID 18921861

IUPAC1-(6-bromohexoxy)-4-methylsulfanylbenzene
SMILESCSc1ccc(OCCCCCCBr)cc1
InChIInChI=1S/C13H19BrOS/c1-16-13-8-6-12(7-9-13)15-11-5-3-2-4-10-14/h6-9H,2-5,10-11H2,1H3
InChIKeyYUUFRJASBAIEFN-UHFFFAOYSA-N
MW303.26 g/mol
LogP4.74
Rot. Bonds8

About 1-(6-bromohexoxy)-4-methylsulfanylbenzene

1-(6-bromohexoxy)-4-methylsulfanylbenzene (PubChem CID 18921861) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-(6-bromohexoxy)-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(6-bromohexoxy)-4-methylsulfanylbenzene
PubChem CID18921861
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name1-(6-bromohexoxy)-4-methylsulfanylbenzene
SMILESCSc1ccc(OCCCCCCBr)cc1
InChIInChI=1S/C13H19BrOS/c1-16-13-8-6-12(7-9-13)15-11-5-3-2-4-10-14/h6-9H,2-5,10-11H2,1H3
InChIKeyYUUFRJASBAIEFN-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfanyl-4-[2-(4-methylsulfanylphenoxy)ethoxy]benzene
CID 70368066
5-(4-methylsulfanylphenoxy)pentan-1-amine
CID 63649657
6-(4-methylsulfanylphenoxy)hexan-1-ol
CID 103867882
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
CID 147476993
CID 147476993
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline
CID 63648995
1-methylsulfanyl-4-[4-(4-propan-2-yloxybutoxy)butoxy]benzene
CID 21434055
1-(2-ethoxyethoxy)-4-methylsulfanylbenzene
CID 57317041

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexoxy)-4-methylsulfanylbenzene?
The IUPAC name of 1-(6-bromohexoxy)-4-methylsulfanylbenzene (CID 18921861) is 1-(6-bromohexoxy)-4-methylsulfanylbenzene.
What is the SMILES notation for 1-(6-bromohexoxy)-4-methylsulfanylbenzene?
The canonical SMILES for 1-(6-bromohexoxy)-4-methylsulfanylbenzene is CSc1ccc(OCCCCCCBr)cc1.
What is the InChIKey of 1-(6-bromohexoxy)-4-methylsulfanylbenzene?
The InChIKey is YUUFRJASBAIEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-16-13-8-6-12(7-9-13)15-11-5-3-2-4-10-14/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 1-(6-bromohexoxy)-4-methylsulfanylbenzene?
1-(6-bromohexoxy)-4-methylsulfanylbenzene has a molecular weight of 303.26 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexoxy)-4-methylsulfanylbenzene is sourced from PubChem (CID 18921861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).