1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene

C12H18O3S — CID 86790511

IUPAC1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene
SMILESCCOCSc1cc(OC)c(OC)cc1C
InChIInChI=1S/C12H18O3S/c1-5-15-8-16-12-7-11(14-4)10(13-3)6-9(12)2/h6-7H,5,8H2,1-4H3
InChIKeyIGBDMEFMYIICRH-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.10
Rot. Bonds6

About 1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene

1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene (PubChem CID 86790511) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene
PubChem CID86790511
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene
SMILESCCOCSc1cc(OC)c(OC)cc1C
InChIInChI=1S/C12H18O3S/c1-5-15-8-16-12-7-11(14-4)10(13-3)6-9(12)2/h6-7H,5,8H2,1-4H3
InChIKeyIGBDMEFMYIICRH-UHFFFAOYSA-N
XLogP3.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dimethoxy-2-methylphenyl) thiohypofluorite
CID 144923776
2-[(4,5-dimethoxy-2-methylphenyl)sulfanylmethyl]-5-ethyl-1,3-oxazole
CID 71870832
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile
CID 116853795
(2-methoxy-4,5-dimethylphenyl)sulfanylmethanol
CID 117033384
2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine
CID 117035408
1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene
CID 117033356
1-(1-bromopropyl)-4,5-dimethoxy-2-methylbenzene
CID 61097408
2-ethylsulfanyl-4,5-dimethoxyaniline
CID 12694267
1-(4,5-dimethoxy-2-methylphenyl)pentan-1-ol
CID 61080758
1,3,4-trimethoxy-2-(methoxymethylsulfanyl)-5-[2,3,5-trimethoxy-4-(methoxymethylsulfanyl)phenyl]sulfanylbenzene
CID 139623601
(4,5-dimethoxy-2-methylphenyl)-triethoxysilane
CID 59566613
2-(5-chloro-4-methoxy-2-methylphenyl)sulfanylacetic acid
CID 116853607

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene (CID 86790511) is 1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene is CCOCSc1cc(OC)c(OC)cc1C.
What is the InChIKey of 1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene?
The InChIKey is IGBDMEFMYIICRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-5-15-8-16-12-7-11(14-4)10(13-3)6-9(12)2/h6-7H,5,8H2,1-4H3.
What are the key properties of 1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene?
1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene has a molecular weight of 242.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethylsulfanyl)-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 86790511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).