2-(2-methylprop-2-enylsulfanyl)ethoxybenzene

C12H16OS — CID 112777198

IUPAC2-(2-methylprop-2-enylsulfanyl)ethoxybenzene
SMILESC=C(C)CSCCOc1ccccc1
InChIInChI=1S/C12H16OS/c1-11(2)10-14-9-8-13-12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3
InChIKeyZBISNVXMLNOGSB-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.37
Rot. Bonds6

About 2-(2-methylprop-2-enylsulfanyl)ethoxybenzene

2-(2-methylprop-2-enylsulfanyl)ethoxybenzene (PubChem CID 112777198) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylsulfanyl)ethoxybenzene.

Molecular Properties

Compound Name2-(2-methylprop-2-enylsulfanyl)ethoxybenzene
PubChem CID112777198
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-(2-methylprop-2-enylsulfanyl)ethoxybenzene
SMILESC=C(C)CSCCOc1ccccc1
InChIInChI=1S/C12H16OS/c1-11(2)10-14-9-8-13-12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3
InChIKeyZBISNVXMLNOGSB-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethylsulfanyl)ethoxybenzene
CID 112777213
N-methyl-2-(2-phenoxyethylsulfanyl)-N-phenylacetamide
CID 84603233
ethane;2-methylsulfanylethoxybenzene
CID 54419236
5-methyl-1-phenoxyhex-5-en-3-one
CID 79180149
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
S-(3-phenoxypropyl) N-methylcarbamothioate
CID 119094845
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
2-[2-(4-fluorophenoxy)ethylsulfanyl]acetic acid
CID 43237542
2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028471
N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide
CID 3768957
1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115881899
3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid
CID 105353973

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylsulfanyl)ethoxybenzene?
The IUPAC name of 2-(2-methylprop-2-enylsulfanyl)ethoxybenzene (CID 112777198) is 2-(2-methylprop-2-enylsulfanyl)ethoxybenzene.
What is the SMILES notation for 2-(2-methylprop-2-enylsulfanyl)ethoxybenzene?
The canonical SMILES for 2-(2-methylprop-2-enylsulfanyl)ethoxybenzene is C=C(C)CSCCOc1ccccc1.
What is the InChIKey of 2-(2-methylprop-2-enylsulfanyl)ethoxybenzene?
The InChIKey is ZBISNVXMLNOGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-11(2)10-14-9-8-13-12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3.
What are the key properties of 2-(2-methylprop-2-enylsulfanyl)ethoxybenzene?
2-(2-methylprop-2-enylsulfanyl)ethoxybenzene has a molecular weight of 208.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylsulfanyl)ethoxybenzene is sourced from PubChem (CID 112777198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).