1-bromo-4-(hexoxymethylsulfanyl)benzene

C13H19BrOS — CID 10756816

IUPAC1-bromo-4-(hexoxymethylsulfanyl)benzene
SMILESCCCCCCOCSc1ccc(Br)cc1
InChIInChI=1S/C13H19BrOS/c1-2-3-4-5-10-15-11-16-13-8-6-12(14)7-9-13/h6-9H,2-5,10-11H2,1H3
InChIKeyLXSZOGIDGFUIAR-UHFFFAOYSA-N
MW303.26 g/mol
LogP5.10
Rot. Bonds8

About 1-bromo-4-(hexoxymethylsulfanyl)benzene

1-bromo-4-(hexoxymethylsulfanyl)benzene (PubChem CID 10756816) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-bromo-4-(hexoxymethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(hexoxymethylsulfanyl)benzene
PubChem CID10756816
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name1-bromo-4-(hexoxymethylsulfanyl)benzene
SMILESCCCCCCOCSc1ccc(Br)cc1
InChIInChI=1S/C13H19BrOS/c1-2-3-4-5-10-15-11-16-13-8-6-12(14)7-9-13/h6-9H,2-5,10-11H2,1H3
InChIKeyLXSZOGIDGFUIAR-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.26
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-bromo-4-(hexoxymethylsulfanyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Bromophenylthioacetate
CID 34163
2-((4-Bromophenyl)thio)ethanol
CID 203586
1-Bromo-4-(propan-2-ylsulfanyl)benzene
CID 12521240
1-Bromo-4-(ethylthio)benzene
CID 7006650
(4-Bromophenyl)(butyl)sulfane
CID 14418074
Benzene, 1-bromo-4-(pentylthio)-
CID 12521242
(4-Bromophenyl)(hexyl)sulfane
CID 12521244
Benzene, 1-bromo-4-(heptylthio)-
CID 12521245
(4-Bromophenyl)(2,2-dimethoxyethyl)sulfane
CID 14175760
1-Bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene
CID 14908956
4-Bromo-2-fluoro-1-(2-methoxyethylsulfanyl)benzene
CID 70650647
1-Bromo-4-(2-ethoxypropylsulfanyl)-2-fluorobenzene
CID 90450969

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(hexoxymethylsulfanyl)benzene?
The IUPAC name of 1-bromo-4-(hexoxymethylsulfanyl)benzene (CID 10756816) is 1-bromo-4-(hexoxymethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-4-(hexoxymethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-4-(hexoxymethylsulfanyl)benzene is CCCCCCOCSc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(hexoxymethylsulfanyl)benzene?
The InChIKey is LXSZOGIDGFUIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-2-3-4-5-10-15-11-16-13-8-6-12(14)7-9-13/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 1-bromo-4-(hexoxymethylsulfanyl)benzene?
1-bromo-4-(hexoxymethylsulfanyl)benzene has a molecular weight of 303.26 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(hexoxymethylsulfanyl)benzene is sourced from PubChem (CID 10756816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).