5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

C22H38O2S — CID 118155018

IUPAC5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCCCCCCCCCC1COc2c(C)sc(C)c2O1
InChIInChI=1S/C22H38O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-23-21-18(2)25-19(3)22(21)24-20/h20H,4-17H2,1-3H3
InChIKeyYBXPFCOHNWJLED-UHFFFAOYSA-N
MW366.61 g/mol
LogP7.60
Rot. Bonds13

About 5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 118155018) has the molecular formula C22H38O2S and a molecular weight of 366.61 g/mol. Its IUPAC name is 5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID118155018
Molecular FormulaC22H38O2S
Molecular Weight366.61 g/mol
Exact Mass366.26
IUPAC Name5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCCCCCCCCCC1COc2c(C)sc(C)c2O1
InChIInChI=1S/C22H38O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-23-21-18(2)25-19(3)22(21)24-20/h20H,4-17H2,1-3H3
InChIKeyYBXPFCOHNWJLED-UHFFFAOYSA-N
XLogP7.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.61
LogP ≤ 57.60
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

(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
(2E)-2-ethylidene-4-hexyl-1,3-dioxolane
CID 70507819
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
(2R)-2-octadecyloxirane
CID 98043533
2-tetratetracontyloxirane
CID 102093754
2-tetradecyloxirane
CID 23741
2-hexadecyloxirane;tetradecane
CID 174899291
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
4-butyl-1,3-dioxolan-2-one
CID 162009451

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 118155018) is 5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCCCCCCCCCCCC1COc2c(C)sc(C)c2O1.
What is the InChIKey of 5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is YBXPFCOHNWJLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-23-21-18(2)25-19(3)22(21)24-20/h20H,4-17H2,1-3H3.
What are the key properties of 5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 366.61 g/mol, XLogP of 7.60, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 118155018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).