1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene

C16H25BrOS — CID 23045317

IUPAC1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene
SMILESCc1ccc(SCCCOCCCCCCBr)cc1
InChIInChI=1S/C16H25BrOS/c1-15-7-9-16(10-8-15)19-14-6-13-18-12-5-3-2-4-11-17/h7-10H,2-6,11-14H2,1H3
InChIKeyDIPPNRORXXZLLJ-UHFFFAOYSA-N
MW345.35 g/mol
LogP5.45
Rot. Bonds11

About 1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene

1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene (PubChem CID 23045317) has the molecular formula C16H25BrOS and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene
PubChem CID23045317
Molecular FormulaC16H25BrOS
Molecular Weight345.35 g/mol
Exact Mass344.08
IUPAC Name1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene
SMILESCc1ccc(SCCCOCCCCCCBr)cc1
InChIInChI=1S/C16H25BrOS/c1-15-7-9-16(10-8-15)19-14-6-13-18-12-5-3-2-4-11-17/h7-10H,2-6,11-14H2,1H3
InChIKeyDIPPNRORXXZLLJ-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.35
LogP ≤ 55.45
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-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(6-chlorohexylsulfanyl)-4-methylbenzene
CID 63499124
1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605
2-(9-bromononoxy)-6-methylnaphthalene
CID 118670324

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene?
The IUPAC name of 1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene (CID 23045317) is 1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene.
What is the SMILES notation for 1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene?
The canonical SMILES for 1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene is Cc1ccc(SCCCOCCCCCCBr)cc1.
What is the InChIKey of 1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene?
The InChIKey is DIPPNRORXXZLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrOS/c1-15-7-9-16(10-8-15)19-14-6-13-18-12-5-3-2-4-11-17/h7-10H,2-6,11-14H2,1H3.
What are the key properties of 1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene?
1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene has a molecular weight of 345.35 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-bromohexoxy)propylsulfanyl]-4-methylbenzene is sourced from PubChem (CID 23045317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).