3-methyl-4-octylthiophene

C13H22S — CID 22052993

IUPAC3-methyl-4-octylthiophene
SMILESCCCCCCCCc1cscc1C
InChIInChI=1S/C13H22S/c1-3-4-5-6-7-8-9-13-11-14-10-12(13)2/h10-11H,3-9H2,1-2H3
InChIKeyKLOZDZVOMGRFMX-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.96
Rot. Bonds7

About 3-methyl-4-octylthiophene

3-methyl-4-octylthiophene (PubChem CID 22052993) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 3-methyl-4-octylthiophene.

Molecular Properties

Compound Name3-methyl-4-octylthiophene
PubChem CID22052993
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name3-methyl-4-octylthiophene
SMILESCCCCCCCCc1cscc1C
InChIInChI=1S/C13H22S/c1-3-4-5-6-7-8-9-13-11-14-10-12(13)2/h10-11H,3-9H2,1-2H3
InChIKeyKLOZDZVOMGRFMX-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-didecylthiophene
CID 21200004
3-bromo-4-heptylthiophene
CID 130384503
3-methyl-4-[(2S)-2-methyloctyl]thiophene
CID 59080685
4-butylthiophene-3-thiol
CID 86122597
3-decoxy-4-methylthiophene
CID 86002875
3-methyl-4-octylphenol
CID 67863636
1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555
1,2-dimethyl-4-octylbenzene
CID 14044616
3,4-bis(4-decan-4-yloxybutyl)thiophene
CID 67519549
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-octylthiophene?
The IUPAC name of 3-methyl-4-octylthiophene (CID 22052993) is 3-methyl-4-octylthiophene.
What is the SMILES notation for 3-methyl-4-octylthiophene?
The canonical SMILES for 3-methyl-4-octylthiophene is CCCCCCCCc1cscc1C.
What is the InChIKey of 3-methyl-4-octylthiophene?
The InChIKey is KLOZDZVOMGRFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-3-4-5-6-7-8-9-13-11-14-10-12(13)2/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-methyl-4-octylthiophene?
3-methyl-4-octylthiophene has a molecular weight of 210.39 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-octylthiophene is sourced from PubChem (CID 22052993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).