3-bromo-5-hexylbenzenethiol

C12H17BrS — CID 150358824

IUPAC3-bromo-5-hexylbenzenethiol
SMILESCCCCCCc1cc(S)cc(Br)c1
InChIInChI=1S/C12H17BrS/c1-2-3-4-5-6-10-7-11(13)9-12(14)8-10/h7-9,14H,2-6H2,1H3
InChIKeyGVHCWZANUWUNAA-UHFFFAOYSA-N
MW273.24 g/mol
LogP4.86
Rot. Bonds5

About 3-bromo-5-hexylbenzenethiol

3-bromo-5-hexylbenzenethiol (PubChem CID 150358824) has the molecular formula C12H17BrS and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-bromo-5-hexylbenzenethiol.

Molecular Properties

Compound Name3-bromo-5-hexylbenzenethiol
PubChem CID150358824
Molecular FormulaC12H17BrS
Molecular Weight273.24 g/mol
Exact Mass272.02
IUPAC Name3-bromo-5-hexylbenzenethiol
SMILESCCCCCCc1cc(S)cc(Br)c1
InChIInChI=1S/C12H17BrS/c1-2-3-4-5-6-10-7-11(13)9-12(14)8-10/h7-9,14H,2-6H2,1H3
InChIKeyGVHCWZANUWUNAA-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-ethyl-3-heptyl-5-propylbenzene
CID 141210303
1-bromo-4-tetradecylbenzene
CID 71337489
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
5-decylbenzene-1,3-diamine
CID 134222532
5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-hexylbenzenethiol?
The IUPAC name of 3-bromo-5-hexylbenzenethiol (CID 150358824) is 3-bromo-5-hexylbenzenethiol.
What is the SMILES notation for 3-bromo-5-hexylbenzenethiol?
The canonical SMILES for 3-bromo-5-hexylbenzenethiol is CCCCCCc1cc(S)cc(Br)c1.
What is the InChIKey of 3-bromo-5-hexylbenzenethiol?
The InChIKey is GVHCWZANUWUNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrS/c1-2-3-4-5-6-10-7-11(13)9-12(14)8-10/h7-9,14H,2-6H2,1H3.
What are the key properties of 3-bromo-5-hexylbenzenethiol?
3-bromo-5-hexylbenzenethiol has a molecular weight of 273.24 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-hexylbenzenethiol is sourced from PubChem (CID 150358824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).