1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene

C12H18O2S — CID 67157111

IUPAC1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene
SMILESCCc1ccc(SCC(OC)OC)cc1
InChIInChI=1S/C12H18O2S/c1-4-10-5-7-11(8-6-10)15-9-12(13-2)14-3/h5-8,12H,4,9H2,1-3H3
InChIKeyVNNQXUUDUMCHSS-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.96
Rot. Bonds6

About 1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene

1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene (PubChem CID 67157111) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene
PubChem CID67157111
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene
SMILESCCc1ccc(SCC(OC)OC)cc1
InChIInChI=1S/C12H18O2S/c1-4-10-5-7-11(8-6-10)15-9-12(13-2)14-3/h5-8,12H,4,9H2,1-3H3
InChIKeyVNNQXUUDUMCHSS-UHFFFAOYSA-N
XLogP2.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride
CID 174463399
1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one
CID 82164928
2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid
CID 117034707
2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile
CID 139616161
1-(chloromethylsulfanyl)-4-ethylbenzene
CID 91880557
1-(dimethoxymethyl)-4-ethylbenzene
CID 20549049
4-[(4-ethylphenyl)methylsulfanyl]benzenethiol
CID 59131549
1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene
CID 19350985
1-(4-ethylphenyl)-2-phenylsulfanylethanol
CID 4786904
methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate
CID 22666465
1,4-diethylbenzene;ethane;methane
CID 166131756
1-ethyl-4-methylsulfanylbenzene
CID 142218139

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene?
The IUPAC name of 1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene (CID 67157111) is 1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene?
The canonical SMILES for 1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene is CCc1ccc(SCC(OC)OC)cc1.
What is the InChIKey of 1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene?
The InChIKey is VNNQXUUDUMCHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-4-10-5-7-11(8-6-10)15-9-12(13-2)14-3/h5-8,12H,4,9H2,1-3H3.
What are the key properties of 1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene?
1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene has a molecular weight of 226.34 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene is sourced from PubChem (CID 67157111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).