4,5,6-trimethoxy-2-benzothiophene

C11H12O3S — CID 173173283

IUPAC4,5,6-trimethoxy-2-benzothiophene
SMILESCOc1cc2cscc2c(OC)c1OC
InChIInChI=1S/C11H12O3S/c1-12-9-4-7-5-15-6-8(7)10(13-2)11(9)14-3/h4-6H,1-3H3
InChIKeyJIONPNRZAIBYLH-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.93
Rot. Bonds3

About 4,5,6-trimethoxy-2-benzothiophene

4,5,6-trimethoxy-2-benzothiophene (PubChem CID 173173283) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4,5,6-trimethoxy-2-benzothiophene.

Molecular Properties

Compound Name4,5,6-trimethoxy-2-benzothiophene
PubChem CID173173283
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name4,5,6-trimethoxy-2-benzothiophene
SMILESCOc1cc2cscc2c(OC)c1OC
InChIInChI=1S/C11H12O3S/c1-12-9-4-7-5-15-6-8(7)10(13-2)11(9)14-3/h4-6H,1-3H3
InChIKeyJIONPNRZAIBYLH-UHFFFAOYSA-N
XLogP2.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;1,2,3,4-tetramethoxy-5-methylbenzene
CID 157228165
3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene
CID 53388353
1,2,3,8-tetramethoxynaphthalene
CID 91328449
1,3,4-trimethoxy-2,5-bis(methoxymethoxy)benzene
CID 56613855
2,3,6,7-tetramethoxy-1-methylnaphthalene
CID 163473055
1-tert-butyl-2,3,4,5-tetramethoxybenzene
CID 101460863
2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 102452050
1,2,3-trimethoxy-7-propylnaphthalene
CID 150838328
5,6,7-trimethoxyphenanthren-2-ol
CID 11997529
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
2,3-dimethoxy-5,6-dimethylphenol
CID 53405608
1,2,3-trimethoxy-5-methyl-4-(2,3,4-trimethoxy-6-methylphenyl)benzene
CID 20758550

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethoxy-2-benzothiophene?
The IUPAC name of 4,5,6-trimethoxy-2-benzothiophene (CID 173173283) is 4,5,6-trimethoxy-2-benzothiophene.
What is the SMILES notation for 4,5,6-trimethoxy-2-benzothiophene?
The canonical SMILES for 4,5,6-trimethoxy-2-benzothiophene is COc1cc2cscc2c(OC)c1OC.
What is the InChIKey of 4,5,6-trimethoxy-2-benzothiophene?
The InChIKey is JIONPNRZAIBYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-12-9-4-7-5-15-6-8(7)10(13-2)11(9)14-3/h4-6H,1-3H3.
What are the key properties of 4,5,6-trimethoxy-2-benzothiophene?
4,5,6-trimethoxy-2-benzothiophene has a molecular weight of 224.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethoxy-2-benzothiophene is sourced from PubChem (CID 173173283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).