3-bromo-4-decylbenzenethiol

C16H25BrS — CID 19016655

IUPAC3-bromo-4-decylbenzenethiol
SMILESCCCCCCCCCCc1ccc(S)cc1Br
InChIInChI=1S/C16H25BrS/c1-2-3-4-5-6-7-8-9-10-14-11-12-15(18)13-16(14)17/h11-13,18H,2-10H2,1H3
InChIKeyQLKWLJAQILOSBL-UHFFFAOYSA-N
MW329.35 g/mol
LogP6.42
Rot. Bonds9

About 3-bromo-4-decylbenzenethiol

3-bromo-4-decylbenzenethiol (PubChem CID 19016655) has the molecular formula C16H25BrS and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-bromo-4-decylbenzenethiol.

Molecular Properties

Compound Name3-bromo-4-decylbenzenethiol
PubChem CID19016655
Molecular FormulaC16H25BrS
Molecular Weight329.35 g/mol
Exact Mass328.09
IUPAC Name3-bromo-4-decylbenzenethiol
SMILESCCCCCCCCCCc1ccc(S)cc1Br
InChIInChI=1S/C16H25BrS/c1-2-3-4-5-6-7-8-9-10-14-11-12-15(18)13-16(14)17/h11-13,18H,2-10H2,1H3
InChIKeyQLKWLJAQILOSBL-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.35
LogP ≤ 56.42
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

1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
2-heptylbenzene-1,4-dithiol
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3-bromo-4-ethylbenzenethiol
CID 91873957
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
1,2,3-tribromo-4-undecylbenzene
CID 22756063
1,2,3-tribromo-4-tetradecylbenzene
CID 22756067
4-octadecyl-3-(2-sulfanylethoxy)benzenethiol
CID 57087147
3-bromo-4-butylphenol
CID 20571557
3-bromo-4-butylaniline
CID 126973176
1-bromo-4,5-dimethyl-2-pentylbenzene
CID 123510060
4-bromo-3-hexylphenol
CID 15007737

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-decylbenzenethiol?
The IUPAC name of 3-bromo-4-decylbenzenethiol (CID 19016655) is 3-bromo-4-decylbenzenethiol.
What is the SMILES notation for 3-bromo-4-decylbenzenethiol?
The canonical SMILES for 3-bromo-4-decylbenzenethiol is CCCCCCCCCCc1ccc(S)cc1Br.
What is the InChIKey of 3-bromo-4-decylbenzenethiol?
The InChIKey is QLKWLJAQILOSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrS/c1-2-3-4-5-6-7-8-9-10-14-11-12-15(18)13-16(14)17/h11-13,18H,2-10H2,1H3.
What are the key properties of 3-bromo-4-decylbenzenethiol?
3-bromo-4-decylbenzenethiol has a molecular weight of 329.35 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-decylbenzenethiol is sourced from PubChem (CID 19016655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).