2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol

C11H13BrOS — CID 103073803

IUPAC2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1ccc(Br)cc1C
InChIInChI=1S/C11H13BrOS/c1-8(7-14)6-13-11-4-3-10(12)5-9(11)2/h3-5,14H,1,6-7H2,2H3
InChIKeyARFLLCXXNXEVHQ-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.62
Rot. Bonds4

About 2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol

2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol (PubChem CID 103073803) has the molecular formula C11H13BrOS and a molecular weight of 273.20 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol
PubChem CID103073803
Molecular FormulaC11H13BrOS
Molecular Weight273.20 g/mol
Exact Mass271.99
IUPAC Name2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)COc1ccc(Br)cc1C
InChIInChI=1S/C11H13BrOS/c1-8(7-14)6-13-11-4-3-10(12)5-9(11)2/h3-5,14H,1,6-7H2,2H3
InChIKeyARFLLCXXNXEVHQ-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-methylphenoxy)acetamide
CID 803456
3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol
CID 115919506
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
2-(4-bromo-2-methylphenoxy)-N,N-dimethylethanamine
CID 20679125
2-(4-bromo-2-methylphenoxy)-N-[3-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]propyl]acetamide
CID 4981184
2-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)ethanone
CID 55221609
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
2-(4-bromo-2-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 695854
4-chloro-1-[2-(chloromethyl)prop-2-enoxy]-2-methylbenzene
CID 103065950
2-(4-bromo-2-methylphenoxy)-1-(furan-2-yl)ethanone
CID 55026653
2-(4-bromo-2-methylphenoxy)-1-(4-ethoxyphenyl)ethanone
CID 63566036

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol (CID 103073803) is 2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol is C=C(CS)COc1ccc(Br)cc1C.
What is the InChIKey of 2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol?
The InChIKey is ARFLLCXXNXEVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS/c1-8(7-14)6-13-11-4-3-10(12)5-9(11)2/h3-5,14H,1,6-7H2,2H3.
What are the key properties of 2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol?
2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol has a molecular weight of 273.20 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).