3-bromo-4-ethylbenzenethiol

C8H9BrS — CID 91873957

IUPAC3-bromo-4-ethylbenzenethiol
SMILESCCc1ccc(S)cc1Br
InChIInChI=1S/C8H9BrS/c1-2-6-3-4-7(10)5-8(6)9/h3-5,10H,2H2,1H3
InChIKeyRTOVZXCELCANMF-UHFFFAOYSA-N
MW217.13 g/mol
LogP3.30
Rot. Bonds1

About 3-bromo-4-ethylbenzenethiol

3-bromo-4-ethylbenzenethiol (PubChem CID 91873957) has the molecular formula C8H9BrS and a molecular weight of 217.13 g/mol. Its IUPAC name is 3-bromo-4-ethylbenzenethiol.

Molecular Properties

Compound Name3-bromo-4-ethylbenzenethiol
PubChem CID91873957
Molecular FormulaC8H9BrS
Molecular Weight217.13 g/mol
Exact Mass215.96
IUPAC Name3-bromo-4-ethylbenzenethiol
SMILESCCc1ccc(S)cc1Br
InChIInChI=1S/C8H9BrS/c1-2-6-3-4-7(10)5-8(6)9/h3-5,10H,2H2,1H3
InChIKeyRTOVZXCELCANMF-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-decylbenzenethiol
CID 19016655
2-bromo-1-ethyl-4-propylbenzene
CID 67149961
2-bromo-1-ethyl-4-isocyanobenzene
CID 140644993
2-ethylbenzene-1,4-dithiol
CID 67232753
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
2-ethylbenzene-1,4-dithiol;propane
CID 142232645
2-bromo-1-ethyl-4-methylsulfanylbenzene
CID 91880744
3-ethyl-4-fluorobenzenethiol
CID 91874078
3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol
CID 83921609
2-bromo-4-(4-bromophenyl)sulfanyl-1-ethylbenzene
CID 91877676
2-bromo-1-(3-bromo-4-ethylphenyl)ethanone
CID 82124816
O-[(3-bromo-4-ethylphenyl)methyl]hydroxylamine
CID 130051996

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethylbenzenethiol?
The IUPAC name of 3-bromo-4-ethylbenzenethiol (CID 91873957) is 3-bromo-4-ethylbenzenethiol.
What is the SMILES notation for 3-bromo-4-ethylbenzenethiol?
The canonical SMILES for 3-bromo-4-ethylbenzenethiol is CCc1ccc(S)cc1Br.
What is the InChIKey of 3-bromo-4-ethylbenzenethiol?
The InChIKey is RTOVZXCELCANMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrS/c1-2-6-3-4-7(10)5-8(6)9/h3-5,10H,2H2,1H3.
What are the key properties of 3-bromo-4-ethylbenzenethiol?
3-bromo-4-ethylbenzenethiol has a molecular weight of 217.13 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethylbenzenethiol is sourced from PubChem (CID 91873957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).