2-methyl-2-octylthieno[3,4-d][1,3]dioxole

C14H22O2S — CID 141058651

IUPAC2-methyl-2-octylthieno[3,4-d][1,3]dioxole
SMILESCCCCCCCCC1(C)Oc2cscc2O1
InChIInChI=1S/C14H22O2S/c1-3-4-5-6-7-8-9-14(2)15-12-10-17-11-13(12)16-14/h10-11H,3-9H2,1-2H3
InChIKeyKDHBARGUQGBTOD-UHFFFAOYSA-N
MW254.39 g/mol
LogP4.99
Rot. Bonds7

About 2-methyl-2-octylthieno[3,4-d][1,3]dioxole

2-methyl-2-octylthieno[3,4-d][1,3]dioxole (PubChem CID 141058651) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 2-methyl-2-octylthieno[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name2-methyl-2-octylthieno[3,4-d][1,3]dioxole
PubChem CID141058651
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name2-methyl-2-octylthieno[3,4-d][1,3]dioxole
SMILESCCCCCCCCC1(C)Oc2cscc2O1
InChIInChI=1S/C14H22O2S/c1-3-4-5-6-7-8-9-14(2)15-12-10-17-11-13(12)16-14/h10-11H,3-9H2,1-2H3
InChIKeyKDHBARGUQGBTOD-UHFFFAOYSA-N
XLogP4.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 101388194
2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
CID 139694646
3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 68974053
2-methyl-2-nonyl-1,3-dioxolane
CID 10013506
3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane
CID 123140797
5,5-dioctylcyclopenta[c]thiophene-4,6-dione
CID 58401147
4-hexyl-2,4,6-trimethylthiopyran
CID 123237129
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
3,4-didecylthiophene
CID 21200004
5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine
CID 540791
2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
CID 144916102
4-hexyl-2,4,6-trimethyl-1H-pyridine
CID 101151039

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-octylthieno[3,4-d][1,3]dioxole?
The IUPAC name of 2-methyl-2-octylthieno[3,4-d][1,3]dioxole (CID 141058651) is 2-methyl-2-octylthieno[3,4-d][1,3]dioxole.
What is the SMILES notation for 2-methyl-2-octylthieno[3,4-d][1,3]dioxole?
The canonical SMILES for 2-methyl-2-octylthieno[3,4-d][1,3]dioxole is CCCCCCCCC1(C)Oc2cscc2O1.
What is the InChIKey of 2-methyl-2-octylthieno[3,4-d][1,3]dioxole?
The InChIKey is KDHBARGUQGBTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-3-4-5-6-7-8-9-14(2)15-12-10-17-11-13(12)16-14/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-methyl-2-octylthieno[3,4-d][1,3]dioxole?
2-methyl-2-octylthieno[3,4-d][1,3]dioxole has a molecular weight of 254.39 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-octylthieno[3,4-d][1,3]dioxole is sourced from PubChem (CID 141058651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).