3-decoxy-4-methylthiophene

C15H26OS — CID 86002875

IUPAC3-decoxy-4-methylthiophene
SMILESCCCCCCCCCCOc1cscc1C
InChIInChI=1S/C15H26OS/c1-3-4-5-6-7-8-9-10-11-16-15-13-17-12-14(15)2/h12-13H,3-11H2,1-2H3
InChIKeyNBABWOLSWNYRNB-UHFFFAOYSA-N
MW254.44 g/mol
LogP5.58
Rot. Bonds10

About 3-decoxy-4-methylthiophene

3-decoxy-4-methylthiophene (PubChem CID 86002875) has the molecular formula C15H26OS and a molecular weight of 254.44 g/mol. Its IUPAC name is 3-decoxy-4-methylthiophene.

Molecular Properties

Compound Name3-decoxy-4-methylthiophene
PubChem CID86002875
Molecular FormulaC15H26OS
Molecular Weight254.44 g/mol
Exact Mass254.17
IUPAC Name3-decoxy-4-methylthiophene
SMILESCCCCCCCCCCOc1cscc1C
InChIInChI=1S/C15H26OS/c1-3-4-5-6-7-8-9-10-11-16-15-13-17-12-14(15)2/h12-13H,3-11H2,1-2H3
InChIKeyNBABWOLSWNYRNB-UHFFFAOYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-dihexoxythiophene;ethene
CID 175595567
3-(2-bromoethoxy)-4-methylthiophene
CID 22016338
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1-methyl-2-pentadecoxybenzene
CID 154641785
6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione
CID 141307534
3-methyl-4-octylthiophene
CID 22052993
3-hexadecoxy-4-methylaniline
CID 57081496
2-(4-methylthiophen-3-yl)oxyethanesulfonic acid
CID 10977033
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2,3-didecoxythieno[3,4-b]pyrazine
CID 21200017

Frequently Asked Questions

What is the IUPAC name of 3-decoxy-4-methylthiophene?
The IUPAC name of 3-decoxy-4-methylthiophene (CID 86002875) is 3-decoxy-4-methylthiophene.
What is the SMILES notation for 3-decoxy-4-methylthiophene?
The canonical SMILES for 3-decoxy-4-methylthiophene is CCCCCCCCCCOc1cscc1C.
What is the InChIKey of 3-decoxy-4-methylthiophene?
The InChIKey is NBABWOLSWNYRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OS/c1-3-4-5-6-7-8-9-10-11-16-15-13-17-12-14(15)2/h12-13H,3-11H2,1-2H3.
What are the key properties of 3-decoxy-4-methylthiophene?
3-decoxy-4-methylthiophene has a molecular weight of 254.44 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxy-4-methylthiophene is sourced from PubChem (CID 86002875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).