1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene

C13H20O3S — CID 10106471

IUPAC1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene
SMILESCCOC(CSc1ccccc1OC)OCC
InChIInChI=1S/C13H20O3S/c1-4-15-13(16-5-2)10-17-12-9-7-6-8-11(12)14-3/h6-9,13H,4-5,10H2,1-3H3
InChIKeyQXTSFEBXASFTLV-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.19
Rot. Bonds8

About 1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene

1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene (PubChem CID 10106471) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene
PubChem CID10106471
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene
SMILESCCOC(CSc1ccccc1OC)OCC
InChIInChI=1S/C13H20O3S/c1-4-15-13(16-5-2)10-17-12-9-7-6-8-11(12)14-3/h6-9,13H,4-5,10H2,1-3H3
InChIKeyQXTSFEBXASFTLV-UHFFFAOYSA-N
XLogP3.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene 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-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene
CID 58500338
N-ethyl-1-(2-methoxyphenyl)sulfanylbutan-2-amine
CID 64627121
(2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol
CID 125483316
1-(1-deuterio-1-protio(113C)ethyl)sulfanyl-2-methoxybenzene
CID 58500194
1-methoxy-2-[(E)-4-(2-methoxyphenyl)sulfanylbut-2-enyl]sulfanylbenzene
CID 60593855
2-ethoxy-4-(2-methoxyphenyl)sulfanylbutanoic acid
CID 63098622
1-(2-methoxyphenyl)-2-(2-methoxyphenyl)sulfanyl-N-methylethanamine
CID 64627721
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
1-methoxy-2-[(2-methoxyphenyl)tetrasulfanyl]benzene
CID 54020197
1-methoxy-2-(methyldisulfanyl)benzene
CID 22419793
4-(2,2-diethoxyethylsulfanyl)-2,3-dihydro-1H-indene
CID 165347487
1-cyclopropyl-2-(2-methoxyphenyl)sulfanyl-N-methylethanamine
CID 64626316

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene?
The IUPAC name of 1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene (CID 10106471) is 1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene.
What is the SMILES notation for 1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene?
The canonical SMILES for 1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene is CCOC(CSc1ccccc1OC)OCC.
What is the InChIKey of 1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene?
The InChIKey is QXTSFEBXASFTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-4-15-13(16-5-2)10-17-12-9-7-6-8-11(12)14-3/h6-9,13H,4-5,10H2,1-3H3.
What are the key properties of 1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene?
1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene has a molecular weight of 256.37 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene is sourced from PubChem (CID 10106471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).