3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol

C12H17BrS — CID 83921609

IUPAC3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol
SMILESCCc1ccc(CC(C)CS)cc1Br
InChIInChI=1S/C12H17BrS/c1-3-11-5-4-10(7-12(11)13)6-9(2)8-14/h4-5,7,9,14H,3,6,8H2,1-2H3
InChIKeyYKKSLSNZZBPCQE-UHFFFAOYSA-N
MW273.24 g/mol
LogP4.12
Rot. Bonds4

About 3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol

3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol (PubChem CID 83921609) has the molecular formula C12H17BrS and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol
PubChem CID83921609
Molecular FormulaC12H17BrS
Molecular Weight273.24 g/mol
Exact Mass272.02
IUPAC Name3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol
SMILESCCc1ccc(CC(C)CS)cc1Br
InChIInChI=1S/C12H17BrS/c1-3-11-5-4-10(7-12(11)13)6-9(2)8-14/h4-5,7,9,14H,3,6,8H2,1-2H3
InChIKeyYKKSLSNZZBPCQE-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 54.12
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

2-bromo-1-ethyl-4-(2-methylpent-3-ynyl)benzene
CID 83921681
2-bromo-1-ethyl-4-propylbenzene
CID 67149961
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
O-[(3-bromo-4-ethylphenyl)methyl]hydroxylamine
CID 130051996
ethyl 2-(3-bromo-4-ethylphenyl)acetate
CID 82643388
3-bromo-4-ethylbenzenethiol
CID 91873957
3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol
CID 83935189
3-(4-fluorophenyl)-2-methylpropane-1-thiol
CID 83930913
1-(3-bromo-4-ethylphenyl)heptan-4-amine
CID 83921620
3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol
CID 83928473
(2R)-1-(3,4-diethylphenyl)propan-2-amine
CID 139743643
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol?
The IUPAC name of 3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol (CID 83921609) is 3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol is CCc1ccc(CC(C)CS)cc1Br.
What is the InChIKey of 3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol?
The InChIKey is YKKSLSNZZBPCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrS/c1-3-11-5-4-10(7-12(11)13)6-9(2)8-14/h4-5,7,9,14H,3,6,8H2,1-2H3.
What are the key properties of 3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol?
3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol has a molecular weight of 273.24 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-ethylphenyl)-2-methylpropane-1-thiol is sourced from PubChem (CID 83921609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).