1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene

C11H16O2S — CID 66221073

IUPAC1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene
SMILESCOC(CSc1ccccc1C)OC
InChIInChI=1S/C11H16O2S/c1-9-6-4-5-7-10(9)14-8-11(12-2)13-3/h4-7,11H,8H2,1-3H3
InChIKeyIDBMXJRCPSSHMF-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.71
Rot. Bonds5

About 1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene

1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene (PubChem CID 66221073) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene
PubChem CID66221073
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene
SMILESCOC(CSc1ccccc1C)OC
InChIInChI=1S/C11H16O2S/c1-9-6-4-5-7-10(9)14-8-11(12-2)13-3/h4-7,11H,8H2,1-3H3
InChIKeyIDBMXJRCPSSHMF-UHFFFAOYSA-N
XLogP2.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene
CID 129369859
1-methoxyperoxysulfanyl-2-methylbenzene
CID 59876116
2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile
CID 60890310
2,2-dimethoxyethylsulfanylbenzene;ethanamine;hydrochloride
CID 174463399
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
N-ethyl-3-methyl-1-(2-methylphenyl)sulfanylpentan-2-amine
CID 79444367
[2-(2-methylphenyl)sulfanyl-1-phenylethyl]hydrazine
CID 105237305
[5-methoxy-1-(2-methylphenyl)sulfanylpentan-2-yl]hydrazine
CID 105237458
1-(2-methoxy-5-methylphenyl)-2-(2-methylphenyl)sulfanylethanamine
CID 64649874
ethane;1-methoxy-4-[(2-methylphenyl)sulfanylmethyl]benzene
CID 91259984
N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine
CID 66099274
1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene
CID 65011116

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene?
The IUPAC name of 1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene (CID 66221073) is 1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene?
The canonical SMILES for 1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene is COC(CSc1ccccc1C)OC.
What is the InChIKey of 1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene?
The InChIKey is IDBMXJRCPSSHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-9-6-4-5-7-10(9)14-8-11(12-2)13-3/h4-7,11H,8H2,1-3H3.
What are the key properties of 1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene?
1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene has a molecular weight of 212.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene is sourced from PubChem (CID 66221073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).