1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol

C13H20OS3 — CID 113299434

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol
SMILESCCC1SCCSC1C(O)CCc1ccsc1
InChIInChI=1S/C13H20OS3/c1-2-12-13(17-8-7-16-12)11(14)4-3-10-5-6-15-9-10/h5-6,9,11-14H,2-4,7-8H2,1H3
InChIKeyDADVYJAQKSRRKQ-UHFFFAOYSA-N
MW288.50 g/mol
LogP3.67
Rot. Bonds5

About 1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol

1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol (PubChem CID 113299434) has the molecular formula C13H20OS3 and a molecular weight of 288.50 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol
PubChem CID113299434
Molecular FormulaC13H20OS3
Molecular Weight288.50 g/mol
Exact Mass288.07
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol
SMILESCCC1SCCSC1C(O)CCc1ccsc1
InChIInChI=1S/C13H20OS3/c1-2-12-13(17-8-7-16-12)11(14)4-3-10-5-6-15-9-10/h5-6,9,11-14H,2-4,7-8H2,1H3
InChIKeyDADVYJAQKSRRKQ-UHFFFAOYSA-N
XLogP3.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanamine
CID 113299739
1-cyclopropyl-3-thiophen-3-ylpropan-1-ol
CID 63354651
1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine
CID 115386725
2-(3,5-dimethylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanol
CID 115386430
1-(5-methyloxolan-3-yl)-3-thiophen-3-ylpropan-1-ol
CID 115798359
1-(3-ethyl-1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 115386438
4-propyl-1-thiophen-3-ylheptan-3-ol
CID 115798450
1-(1-methylcyclopentyl)-3-thiophen-3-ylpropan-1-ol
CID 115798476
1-(oxolan-2-yl)-3-thiophen-3-ylpropan-1-ol
CID 65331589
4-ethyl-1-thiophen-3-ylhexane-3,4-diol
CID 103449392
1-(2-phenylcyclopropyl)-3-thiophen-3-ylpropan-1-ol
CID 115798373
1-(1,4-dioxan-2-yl)-3-thiophen-3-ylpropan-1-ol
CID 65351236

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol (CID 113299434) is 1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol is CCC1SCCSC1C(O)CCc1ccsc1.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol?
The InChIKey is DADVYJAQKSRRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS3/c1-2-12-13(17-8-7-16-12)11(14)4-3-10-5-6-15-9-10/h5-6,9,11-14H,2-4,7-8H2,1H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol?
1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol has a molecular weight of 288.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol is sourced from PubChem (CID 113299434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).